CID 6484268

160388-53-4

Structural Information

Molecular Formula
C11H10N2O2
SMILES
C1=CN(N=C1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H10N2O2/c14-11(15)10-4-2-9(3-5-10)8-13-7-1-6-12-13/h1-7H,8H2,(H,14,15)
InChIKey
ZHQQRHUITAFMTC-UHFFFAOYSA-N
Compound name
4-(pyrazol-1-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

202.07423 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.081506 142.3
[M+Na]+ 225.063448 150.5
[M-H]- 201.066954 145.4
[M+NH4]+ 220.108053 159.5
[M+K]+ 241.037388 147.3
[M+H-H2O]+ 185.071490 134.4
[M+HCOO]- 247.072431 164.0
[M+CH3COO]- 261.088081 180.9
[M+Na-2H]- 223.048896 147.0
[M]+ 202.07368142 142.2
[M]- 202.07477858 142.2
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