CID 596595

1-butanesulfinic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-

Structural Information

Molecular Formula
C4HF9O2S
SMILES
C(C(C(F)(F)S(=O)O)(F)F)(C(F)(F)F)(F)F
InChI
InChI=1S/C4HF9O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15/h(H,14,15)
InChIKey
TWIYDBQRYCWOAU-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

277
Patents

283.95535 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.96263 142.2
[M+Na]+ 306.94457 150.9
[M-H]- 282.94807 130.4
[M+NH4]+ 301.98917 156.7
[M+K]+ 322.91851 148.2
[M+H-H2O]+ 266.95261 131.2
[M+HCOO]- 328.95355 143.8
[M+CH3COO]- 342.96920 193.7
[M+Na-2H]- 304.93002 143.9
[M]+ 283.95480 130.0
[M]- 283.95590 130.0
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