PubChemLite - Dtxsid20895354 (C18H13F25)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C(C(C(C(C(C(C(C(C(C(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

InChI

InChI=1S/C18H13F25/c1-2-3-4-5-6-7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)43/h2-6H2,1H3

InChIKey

JJGNXYKBILNAHA-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorooctadecane

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]+	705.06908	203.8
[M+Na]+	727.05102	207.0
[M-H]-	703.05452	212.2
[M+NH4]+	722.09562	214.7
[M+K]+	743.02496	221.8
[M+H-H2O]+	687.05906	190.2
[M+HCOO]-	749.06000	221.0
[M+CH3COO]-	763.07565	266.0
[M+Na-2H]-	725.03647	203.6
[M]+	704.06125	202.0
[M]-	704.06235	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.06908

203.8

[M+Na]+

727.05102

207.0

[M-H]-

703.05452

212.2

[M+NH4]+

722.09562

214.7

[M+K]+

743.02496

221.8

[M+H-H2O]+

687.05906

190.2

[M+HCOO]-

749.06000

221.0

[M+CH3COO]-

763.07565

266.0

[M+Na-2H]-

725.03647

203.6

[M]+

704.06125

202.0

[M]-

704.06235

202.0

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

Dtxsid20895354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe