CID 656968

1-(2-chlorophenyl)-3,5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C14H15ClN2O2
SMILES
CCOC(=O)C1=C(N(N=C1C)C2=CC=CC=C2Cl)C
InChI
InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
InChIKey
XQCKNCFQOJFQFK-UHFFFAOYSA-N
Compound name
ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

278.0822 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.089476 161.4
[M+Na]+ 301.071418 172.4
[M-H]- 277.074924 166.3
[M+NH4]+ 296.116023 178.1
[M+K]+ 317.045358 167.6
[M+H-H2O]+ 261.079460 153.9
[M+HCOO]- 323.080401 178.9
[M+CH3COO]- 337.096051 199.0
[M+Na-2H]- 299.056866 162.4
[M]+ 278.08165142 167.3
[M]- 278.08274858 167.3
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