PubChemLite - 625095-76-3 (C19H24F17O3P)

Structural Information

Molecular Formula

SMILES

C(CCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCCCP(=O)(O)O

InChI

InChI=1S/C19H24F17O3P/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-40(37,38)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-11H2,(H2,37,38,39)

InChIKey

LLUDBZXPNDZBHD-UHFFFAOYSA-N

Compound name

12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic 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]+	655.12642	204.5
[M+Na]+	677.10836	205.6
[M-H]-	653.11186	209.5
[M+NH4]+	672.15296	211.8
[M+K]+	693.08230	216.4
[M+H-H2O]+	637.11640	184.4
[M+HCOO]-	699.11734	220.7
[M+CH3COO]-	713.13299	258.8
[M+Na-2H]-	675.09381	196.3
[M]+	654.11859	200.6
[M]-	654.11969	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.12642

204.5

[M+Na]+

677.10836

205.6

[M-H]-

653.11186

209.5

[M+NH4]+

672.15296

211.8

[M+K]+

693.08230

216.4

[M+H-H2O]+

637.11640

184.4

[M+HCOO]-

699.11734

220.7

[M+CH3COO]-

713.13299

258.8

[M+Na-2H]-

675.09381

196.3

[M]+

654.11859

200.6

[M]-

654.11969

200.6

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

625095-76-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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