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

11
Patents

176.01189 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.019166 128.7
[M+Na]+ 199.001108 136.6
[M-H]- 175.004614 124.0
[M+NH4]+ 194.045713 148.5
[M+K]+ 214.975048 134.7
[M+H-H2O]+ 159.009150 121.9
[M+HCOO]- 221.010091 141.1
[M+CH3COO]- 235.025741 174.2
[M+Na-2H]- 196.986556 130.6
[M]+ 176.01134142 126.7
[M]- 176.01243858 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