CID 917484

4-[(4-chloro-3,5-dimethyl-1h-pyrazol-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C13H13ClN2O2
SMILES
CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)O)C)Cl
InChI
InChI=1S/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKey
XVELFNFMFLZCEM-UHFFFAOYSA-N
Compound name
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

264.06656 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07384 157.1
[M+Na]+ 287.05578 167.9
[M-H]- 263.05928 160.8
[M+NH4]+ 282.10038 173.6
[M+K]+ 303.02972 162.5
[M+H-H2O]+ 247.06382 150.0
[M+HCOO]- 309.06476 173.4
[M+CH3COO]- 323.08041 194.2
[M+Na-2H]- 285.04123 158.1
[M]+ 264.06601 160.8
[M]- 264.06711 160.8
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