PubChemLite - Dpflca_5_n, n=5 (C13HF23O2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

DIPKSEWRTMYEQJ-OWOJBTEDSA-N

Compound name

(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridec-7-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]+	626.96822	188.1
[M+Na]+	648.95016	193.1
[M-H]-	624.95366	200.3
[M+NH4]+	643.99476	200.9
[M+K]+	664.92410	205.3
[M+H-H2O]+	608.95820	176.9
[M+HCOO]-	670.95914	201.2
[M+CH3COO]-	684.97479	252.4
[M+Na-2H]-	646.93561	189.0
[M]+	625.96039	184.4
[M]-	625.96149	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.96822

188.1

[M+Na]+

648.95016

193.1

[M-H]-

624.95366

200.3

[M+NH4]+

643.99476

200.9

[M+K]+

664.92410

205.3

[M+H-H2O]+

608.95820

176.9

[M+HCOO]-

670.95914

201.2

[M+CH3COO]-

684.97479

252.4

[M+Na-2H]-

646.93561

189.0

[M]+

625.96039

184.4

[M]-

625.96149

184.4

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

Dpflca_5_n, n=5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe