CID 296085

N-(3-chloro-2-methylphenyl)-3-oxobutanamide

Structural Information

Molecular Formula
C11H12ClNO2
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CC(=O)C
InChI
InChI=1S/C11H12ClNO2/c1-7(14)6-11(15)13-10-5-3-4-9(12)8(10)2/h3-5H,6H2,1-2H3,(H,13,15)
InChIKey
NBLAONBKZUTBFR-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

225.05565 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.062926 146.9
[M+Na]+ 248.044868 155.4
[M-H]- 224.048374 151.0
[M+NH4]+ 243.089473 166.1
[M+K]+ 264.018808 151.8
[M+H-H2O]+ 208.052910 142.0
[M+HCOO]- 270.053851 166.3
[M+CH3COO]- 284.069501 191.6
[M+Na-2H]- 246.030316 150.1
[M]+ 225.05510142 149.9
[M]- 225.05619858 149.9
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

patents stripe