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]+ 307.084396 167.6
[M+Na]+ 329.066338 177.0
[M-H]- 305.069844 172.2
[M+NH4]+ 324.110943 182.6
[M+K]+ 345.040278 172.5
[M+H-H2O]+ 289.074380 159.7
[M+HCOO]- 351.075321 184.2
[M+CH3COO]- 365.090971 202.9
[M+Na-2H]- 327.051786 167.8
[M]+ 306.07657142 173.6
[M]- 306.07766858 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.