CID 139022370

2137686-98-5

Structural Information

Molecular Formula
C13H11ClN2O3
SMILES
COC(=O)C1=CC(=C(C=C1)Cl)CN2C=CC(=N2)C=O
InChI
InChI=1S/C13H11ClN2O3/c1-19-13(18)9-2-3-12(14)10(6-9)7-16-5-4-11(8-17)15-16/h2-6,8H,7H2,1H3
InChIKey
CVJRQHVAEDDAQX-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0458 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05308 158.8
[M+Na]+ 301.03502 169.4
[M-H]- 277.03852 163.6
[M+NH4]+ 296.07962 175.0
[M+K]+ 317.00896 164.9
[M+H-H2O]+ 261.04306 151.1
[M+HCOO]- 323.04400 177.0
[M+CH3COO]- 337.05965 196.1
[M+Na-2H]- 299.02047 161.1
[M]+ 278.04525 164.7
[M]- 278.04635 164.7
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

No patent data available for this compound.