CID 62892068

3-(difluoromethyl)-1-methyl-1h-thieno[2,3-c]pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H6F2N2O2S
SMILES
CN1C2=C(C=C(S2)C(=O)O)C(=N1)C(F)F
InChI
InChI=1S/C8H6F2N2O2S/c1-12-7-3(5(11-12)6(9)10)2-4(15-7)8(13)14/h2,6H,1H3,(H,13,14)
InChIKey
CMJKZRUOCIQZHG-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-1-methylthieno[2,3-c]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.01181 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01909 142.9
[M+Na]+ 255.00103 155.4
[M-H]- 231.00453 143.0
[M+NH4]+ 250.04563 163.4
[M+K]+ 270.97497 152.4
[M+H-H2O]+ 215.00907 136.4
[M+HCOO]- 277.01001 158.1
[M+CH3COO]- 291.02566 186.2
[M+Na-2H]- 252.98648 141.7
[M]+ 232.01126 146.2
[M]- 232.01236 146.2
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.