Dpflca_n_1, n=9 (C13HF23O2)

Structural Information

Molecular Formula

SMILES

C(=C(/C(F)(F)F)\F)(\C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F

InChI

InChI=1S/C13HF23O2/c14-1(2(15)6(20,21)22)4(16,17)7(23,24)9(27,28)11(31,32)13(35,36)12(33,34)10(29,30)8(25,26)5(18,19)3(37)38/h(H,37,38)/b2-1+

InChIKey

JJPKQRDXKCTMCN-OWOJBTEDSA-N

Compound name

(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic 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]+	626.968216	188.1
[M+Na]+	648.950158	193.1
[M-H]-	624.953664	200.3
[M+NH4]+	643.994763	200.9
[M+K]+	664.924098	205.3
[M+H-H2O]+	608.958200	176.9
[M+HCOO]-	670.959141	201.2
[M+CH3COO]-	684.974791	252.4
[M+Na-2H]-	646.935606	189.0
[M]+	625.96039142	184.4
[M]-	625.96148858	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.968216

188.1

[M+Na]+

648.950158

193.1

[M-H]-

624.953664

200.3

[M+NH4]+

643.994763

200.9

[M+K]+

664.924098

205.3

[M+H-H2O]+

608.958200

176.9

[M+HCOO]-

670.959141

201.2

[M+CH3COO]-

684.974791

252.4

[M+Na-2H]-

646.935606

189.0

[M]+

625.96039142

184.4

[M]-

625.96148858

184.4

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

Dpflca_n_1, n=9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe