CID 4715107

3-[(4-chloro-3,5-dimethyl-1h-pyrazol-1-yl)methyl]-4-methoxybenzoic acid

Structural Information

Molecular Formula
C14H15ClN2O3
SMILES
CC1=C(C(=NN1CC2=C(C=CC(=C2)C(=O)O)OC)C)Cl
InChI
InChI=1S/C14H15ClN2O3/c1-8-13(15)9(2)17(16-8)7-11-6-10(14(18)19)4-5-12(11)20-3/h4-6H,7H2,1-3H3,(H,18,19)
InChIKey
BLSYTCAUWBMMQT-UHFFFAOYSA-N
Compound name
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07712 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.084396 164.0
[M+Na]+ 317.066338 175.1
[M-H]- 293.069844 167.9
[M+NH4]+ 312.110943 179.5
[M+K]+ 333.040278 170.2
[M+H-H2O]+ 277.074380 156.9
[M+HCOO]- 339.075321 180.1
[M+CH3COO]- 353.090971 200.5
[M+Na-2H]- 315.051786 163.9
[M]+ 294.07657142 169.9
[M]- 294.07766858 169.9
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

No patent data available for this compound.