PubChemLite - Tetradecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-hexacosafluoro-13-(trifluoromethyl)- (C15HF29O2)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C15HF29O2/c16-2(17,1(45)46)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)13(37,38)11(33,34)9(29,30)7(25,26)5(21,22)3(18,14(39,40)41)15(42,43)44/h(H,45,46)

InChIKey

FQAXLPZGSQABMD-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-hexacosafluoro-13-(trifluoromethyl)tetradecanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	764.95863	205.6
[M+Na]+	786.94057	208.0
[M-H]-	762.94407	218.6
[M+NH4]+	781.98517	217.8
[M+K]+	802.91451	223.1
[M+H-H2O]+	746.94861	192.0
[M+HCOO]-	808.94955	220.5
[M+CH3COO]-	822.96520	265.2
[M+Na-2H]-	784.92602	207.8
[M]+	763.95080	203.0
[M]-	763.95190	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.95863

205.6

[M+Na]+

786.94057

208.0

[M-H]-

762.94407

218.6

[M+NH4]+

781.98517

217.8

[M+K]+

802.91451

223.1

[M+H-H2O]+

746.94861

192.0

[M+HCOO]-

808.94955

220.5

[M+CH3COO]-

822.96520

265.2

[M+Na-2H]-

784.92602

207.8

[M]+

763.95080

203.0

[M]-

763.95190

203.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tetradecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-hexacosafluoro-13-(trifluoromethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe