CID 15166196

2-(1-phenyl-1h-pyrazol-4-yl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H9N3O2S
SMILES
C1=CC=C(C=C1)N2C=C(C=N2)C3=NC(=CS3)C(=O)O
InChI
InChI=1S/C13H9N3O2S/c17-13(18)11-8-19-12(15-11)9-6-14-16(7-9)10-4-2-1-3-5-10/h1-8H,(H,17,18)
InChIKey
QWWBUKNSUBHZJN-UHFFFAOYSA-N
Compound name
2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

271.04153 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04881 157.8
[M+Na]+ 294.03075 169.3
[M-H]- 270.03425 164.7
[M+NH4]+ 289.07535 173.7
[M+K]+ 310.00469 164.6
[M+H-H2O]+ 254.03879 150.1
[M+HCOO]- 316.03973 176.5
[M+CH3COO]- 330.05538 170.7
[M+Na-2H]- 292.01620 158.1
[M]+ 271.04098 161.8
[M]- 271.04208 161.8
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