CID 807356

401827-60-9

Structural Information

Molecular Formula
C12H11ClN2O2
SMILES
CC1=CC(=NN1C2=CC(=C(C=C2)Cl)C(=O)O)C
InChI
InChI=1S/C12H11ClN2O2/c1-7-5-8(2)15(14-7)9-3-4-11(13)10(6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKey
AZKBUZDJCBEAKJ-UHFFFAOYSA-N
Compound name
2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

250.0509 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05818 152.4
[M+Na]+ 273.04012 163.7
[M-H]- 249.04362 156.3
[M+NH4]+ 268.08472 169.5
[M+K]+ 289.01406 158.6
[M+H-H2O]+ 233.04816 145.6
[M+HCOO]- 295.04910 169.1
[M+CH3COO]- 309.06475 191.2
[M+Na-2H]- 271.02557 154.0
[M]+ 250.05035 155.8
[M]- 250.05145 155.8
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