CID 976497

1-phenyl-3-(thiophen-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C14H10N2O2S
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C(=O)O
InChI
InChI=1S/C14H10N2O2S/c17-14(18)11-9-16(10-5-2-1-3-6-10)15-13(11)12-7-4-8-19-12/h1-9H,(H,17,18)
InChIKey
JNUDFCKYNBACDY-UHFFFAOYSA-N
Compound name
1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

270.0463 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05358 158.8
[M+Na]+ 293.03552 169.8
[M-H]- 269.03902 166.9
[M+NH4]+ 288.08012 176.1
[M+K]+ 309.00946 165.1
[M+H-H2O]+ 253.04356 151.7
[M+HCOO]- 315.04450 178.5
[M+CH3COO]- 329.06015 172.0
[M+Na-2H]- 291.02097 158.8
[M]+ 270.04575 162.7
[M]- 270.04685 162.7
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