CID 839949

5-chloro-3-methyl-1-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
CC1=NN(C(=C1C(=O)O)Cl)C2=CC=CC=C2
InChI
InChI=1S/C11H9ClN2O2/c1-7-9(11(15)16)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
InChIKey
UTAROPFLQDDMNS-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

236.03525 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe