CID 5005964

618070-40-9

Structural Information

Molecular Formula
C15H15ClN2O3
SMILES
CCOC(=O)C1=CC(=NN1CC(=O)C2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C15H15ClN2O3/c1-3-21-15(20)13-8-10(2)17-18(13)9-14(19)11-4-6-12(16)7-5-11/h4-8H,3,9H2,1-2H3
InChIKey
XZTUMTHZWJIMFY-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.07712 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08440 167.6
[M+Na]+ 329.06634 177.0
[M-H]- 305.06984 172.2
[M+NH4]+ 324.11094 182.6
[M+K]+ 345.04028 172.5
[M+H-H2O]+ 289.07438 159.7
[M+HCOO]- 351.07532 184.2
[M+CH3COO]- 365.09097 202.9
[M+Na-2H]- 327.05179 167.8
[M]+ 306.07657 173.6
[M]- 306.07767 173.6
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.