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]+ 295.08440 164.0
[M+Na]+ 317.06634 175.1
[M-H]- 293.06984 167.9
[M+NH4]+ 312.11094 179.5
[M+K]+ 333.04028 170.2
[M+H-H2O]+ 277.07438 156.9
[M+HCOO]- 339.07532 180.1
[M+CH3COO]- 353.09097 200.5
[M+Na-2H]- 315.05179 163.9
[M]+ 294.07657 169.9
[M]- 294.07767 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.