CID 585564

676348-41-7

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
C1=CC(=CC=C1CN2C=C(C=N2)Cl)C(=O)O
InChI
InChI=1S/C11H9ClN2O2/c12-10-5-13-14(7-10)6-8-1-3-9(4-2-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKey
UGZUJTGYNFLQEC-UHFFFAOYSA-N
Compound name
4-[(4-chloropyrazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

236.03525 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.042526 148.3
[M+Na]+ 259.024468 158.2
[M-H]- 235.027974 151.5
[M+NH4]+ 254.069073 165.3
[M+K]+ 274.998408 153.2
[M+H-H2O]+ 219.032510 141.0
[M+HCOO]- 281.033451 165.3
[M+CH3COO]- 295.049101 185.8
[M+Na-2H]- 257.009916 151.8
[M]+ 236.03470142 150.5
[M]- 236.03579858 150.5
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