CID 4328174

245035-74-9

Structural Information

Molecular Formula
C12H11ClN2O2
SMILES
CC1=NN(C(=C1)C(=O)O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClN2O2/c1-8-6-11(12(16)17)15(14-8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)
InChIKey
PICZPZQVRBKDDZ-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

250.0509 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05818 153.4
[M+Na]+ 273.04012 167.3
[M+NH4]+ 268.08472 160.7
[M+K]+ 289.01406 162.7
[M-H]- 249.04362 155.1
[M+Na-2H]- 271.02557 160.2
[M]+ 250.05035 156.0
[M]- 250.05145 156.0
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