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

No literature data available for this compound.

Patent stripe

patents stripe