CID 6852193

1-methyl-3-trifluoromethyl-1h-thieno[2,3-c]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide

Structural Information

Molecular Formula
C10H10F3N3OS2
SMILES
CN1C2=C(C=C(S2)C(=O)NCCS)C(=N1)C(F)(F)F
InChI
InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)
InChIKey
HDKGQVZBBSICLG-UHFFFAOYSA-N
Compound name
1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.02173 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.02901 160.9
[M+Na]+ 332.01095 173.2
[M-H]- 308.01445 160.5
[M+NH4]+ 327.05555 179.3
[M+K]+ 347.98489 168.4
[M+H-H2O]+ 292.01899 153.6
[M+HCOO]- 354.01993 170.7
[M+CH3COO]- 368.03558 202.7
[M+Na-2H]- 329.99640 159.7
[M]+ 309.02118 164.6
[M]- 309.02228 164.6
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

No patent data available for this compound.