CID 2764166

1-methyl-3-phenyl-1h-thieno[2,3-c]pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C13H10N2O2S
SMILES
CN1C2=C(C=C(S2)C(=O)O)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C13H10N2O2S/c1-15-12-9(7-10(18-12)13(16)17)11(14-15)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)
InChIKey
BVZJRZIDTOEFJF-UHFFFAOYSA-N
Compound name
1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

27
Patents

258.0463 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.05358 156.0
[M+Na]+ 281.03552 168.3
[M-H]- 257.03902 162.0
[M+NH4]+ 276.08012 175.5
[M+K]+ 297.00946 163.8
[M+H-H2O]+ 241.04356 150.2
[M+HCOO]- 303.04450 174.4
[M+CH3COO]- 317.06015 169.6
[M+Na-2H]- 279.02097 156.6
[M]+ 258.04575 161.4
[M]- 258.04685 161.4
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

patents stripe