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-pentacosafluorohentriacontane (C31H39F25)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(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/C31H39F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)28(48,49)29(50,51)30(52,53)31(54,55)56/h2-19H2,1H3

InChIKey

UWHCDIVGZGOVSH-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-pentacosafluorohentriacontane

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]+	887.272536	245.1
[M+Na]+	909.254478	246.6
[M-H]-	885.257984	250.5
[M+NH4]+	904.299083	255.8
[M+K]+	925.228418	264.9
[M+H-H2O]+	869.262520	230.2
[M+HCOO]-	931.263461	258.6
[M+CH3COO]-	945.279111	289.9
[M+Na-2H]-	907.239926	240.0
[M]+	886.26471142	243.1
[M]-	886.26580858	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.272536

245.1

[M+Na]+

909.254478

246.6

[M-H]-

885.257984

250.5

[M+NH4]+

904.299083

255.8

[M+K]+

925.228418

264.9

[M+H-H2O]+

869.262520

230.2

[M+HCOO]-

931.263461

258.6

[M+CH3COO]-

945.279111

289.9

[M+Na-2H]-

907.239926

240.0

[M]+

886.26471142

243.1

[M]-

886.26580858

243.1

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

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-pentacosafluorohentriacontane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe