CID 57210856

Sodium 4,4,4-trifluorobutane-1-sulfinate

Structural Information

Molecular Formula
C4H7F3O2S
SMILES
C(CC(F)(F)F)CS(=O)O
InChI
InChI=1S/C4H7F3O2S/c5-4(6,7)2-1-3-10(8)9/h1-3H2,(H,8,9)
InChIKey
HLYXOHOLIUKLQP-UHFFFAOYSA-N
Compound name
4,4,4-trifluorobutane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

176.01189 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.01917 128.7
[M+Na]+ 199.00111 136.6
[M-H]- 175.00461 124.0
[M+NH4]+ 194.04571 148.5
[M+K]+ 214.97505 134.7
[M+H-H2O]+ 159.00915 121.9
[M+HCOO]- 221.01009 141.1
[M+CH3COO]- 235.02574 174.2
[M+Na-2H]- 196.98656 130.6
[M]+ 176.01134 126.7
[M]- 176.01244 126.7
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