CID 23005001

4-(1h-pyrazol-4-yl)benzoic acid

Structural Information

Molecular Formula
C10H8N2O2
SMILES
C1=CC(=CC=C1C2=CNN=C2)C(=O)O
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
InChIKey
ZGICHEMKLPXWPZ-UHFFFAOYSA-N
Compound name
4-(1H-pyrazol-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

188.05858 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.065856 138.3
[M+Na]+ 211.047798 146.5
[M-H]- 187.051304 140.2
[M+NH4]+ 206.092403 155.3
[M+K]+ 227.021738 142.7
[M+H-H2O]+ 171.055840 130.8
[M+HCOO]- 233.056781 158.8
[M+CH3COO]- 247.072431 175.4
[M+Na-2H]- 209.033246 143.1
[M]+ 188.05803142 136.0
[M]- 188.05912858 136.0
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