Dtxsid30895406 (C22H19F27)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(C(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)(F)F

InChI

InChI=1S/C22H19F27/c1-2-3-4-5-6-7-8-9-10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)21(45,46)22(47,48)49/h2-9H2,1H3

InChIKey

FPQVMLAHTLHXTN-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-heptacosafluorodocosane

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]+	797.112876	220.2
[M+Na]+	819.094818	222.5
[M-H]-	795.098324	228.8
[M+NH4]+	814.139423	231.4
[M+K]+	835.068758	238.9
[M+H-H2O]+	779.102860	206.0
[M+HCOO]-	841.103801	235.8
[M+CH3COO]-	855.119451	275.4
[M+Na-2H]-	817.080266	219.4
[M]+	796.10505142	218.0
[M]-	796.10614858	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.112876

220.2

[M+Na]+

819.094818

222.5

[M-H]-

795.098324

228.8

[M+NH4]+

814.139423

231.4

[M+K]+

835.068758

238.9

[M+H-H2O]+

779.102860

206.0

[M+HCOO]-

841.103801

235.8

[M+CH3COO]-

855.119451

275.4

[M+Na-2H]-

817.080266

219.4

[M]+

796.10505142

218.0

[M]-

796.10614858

218.0

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

Dtxsid30895406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe