CID 131731388

Dtxsid701033067

Structural Information

Molecular Formula
C7H4F12O2S
SMILES
C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)O
InChI
InChI=1S/C7H4F12O2S/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-22(20)21/h2H,1H2,(H,20,21)
InChIKey
RBPXQOODCBJEGR-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

379.97403 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.98131 162.0
[M+Na]+ 402.96325 169.5
[M-H]- 378.96675 146.8
[M+NH4]+ 398.00785 172.2
[M+K]+ 418.93719 166.2
[M+H-H2O]+ 362.97129 148.6
[M+HCOO]- 424.97223 157.6
[M+CH3COO]- 438.98788 213.0
[M+Na-2H]- 400.94870 161.3
[M]+ 379.97348 145.5
[M]- 379.97458 145.5
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