CID 13370516

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

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
CN1C(=CC(=N1)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C11H9ClN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChIKey
JNOADCITUCNMIN-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

236.03525 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04253 148.1
[M+Na]+ 259.02447 158.9
[M-H]- 235.02797 151.7
[M+NH4]+ 254.06907 165.4
[M+K]+ 274.99841 154.0
[M+H-H2O]+ 219.03251 141.1
[M+HCOO]- 281.03345 165.1
[M+CH3COO]- 295.04910 187.0
[M+Na-2H]- 257.00992 150.9
[M]+ 236.03470 150.7
[M]- 236.03580 150.7
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