CID 87556140

1-chloroperfluorooctanesulfonic acid

Structural Information

Molecular Formula
C8HClF16O3S
SMILES
C(C(C(C(C(F)(S(=O)(=O)O)Cl)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8HClF16O3S/c9-7(22,29(26,27)28)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(23,24)25/h(H,26,27,28)
InChIKey
CJZVOARZPASTAD-UHFFFAOYSA-N
Compound name
1-chloro-1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

515.90796 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.91524 163.0
[M+Na]+ 538.89718 166.7
[M-H]- 514.90068 170.5
[M+NH4]+ 533.94178 172.4
[M+K]+ 554.87112 175.4
[M+H-H2O]+ 498.90522 151.3
[M+HCOO]- 560.90616 184.1
[M+CH3COO]- 574.92181 231.1
[M+Na-2H]- 536.88263 162.3
[M]+ 515.90741 167.2
[M]- 515.90851 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe