CID 12650403

Dtxsid501032687

Structural Information

Molecular Formula
C7H4F12O4S
SMILES
C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OS(=O)(=O)O
InChI
InChI=1S/C7H4F12O4S/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-23-24(20,21)22/h2H,1H2,(H,20,21,22)
InChIKey
BCOMMBXZYSJWBI-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

411.96387 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.97115 168.3
[M+Na]+ 434.95309 176.1
[M-H]- 410.95659 153.4
[M+NH4]+ 429.99769 160.2
[M+K]+ 450.92703 173.4
[M+H-H2O]+ 394.96113 155.1
[M+HCOO]- 456.96207 171.6
[M+CH3COO]- 470.97772 215.8
[M+Na-2H]- 432.93854 170.8
[M]+ 411.96332 153.6
[M]- 411.96442 153.6
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