CID 81218076

1507854-27-4

Structural Information

Molecular Formula
C6H6F2N2O2S
SMILES
CN1C=C(C=N1)SC(C(=O)O)(F)F
InChI
InChI=1S/C6H6F2N2O2S/c1-10-3-4(2-9-10)13-6(7,8)5(11)12/h2-3H,1H3,(H,11,12)
InChIKey
MGEHJXHEUGWVOR-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.01181 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01909 138.6
[M+Na]+ 231.00103 148.3
[M-H]- 207.00453 136.4
[M+NH4]+ 226.04563 156.6
[M+K]+ 246.97497 145.8
[M+H-H2O]+ 191.00907 131.1
[M+HCOO]- 253.01001 151.5
[M+CH3COO]- 267.02566 179.8
[M+Na-2H]- 228.98648 139.8
[M]+ 208.01126 138.7
[M]- 208.01236 138.7
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

No patent data available for this compound.