CID 45496298

5-(4-chlorophenyl)-4-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
CC1=C(NN=C1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C11H9ClN2O2/c1-6-9(13-14-10(6)11(15)16)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
VUWBFEYSOONJRC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

236.03525 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04253 148.7
[M+Na]+ 259.02447 159.0
[M-H]- 235.02797 150.9
[M+NH4]+ 254.06907 165.2
[M+K]+ 274.99841 153.2
[M+H-H2O]+ 219.03251 142.0
[M+HCOO]- 281.03345 164.1
[M+CH3COO]- 295.04910 184.6
[M+Na-2H]- 257.00992 151.0
[M]+ 236.03470 149.4
[M]- 236.03580 149.4
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