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

10
Patents

225.05565 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06293 146.9
[M+Na]+ 248.04487 155.4
[M-H]- 224.04837 151.0
[M+NH4]+ 243.08947 166.1
[M+K]+ 264.01881 151.8
[M+H-H2O]+ 208.05291 142.0
[M+HCOO]- 270.05385 166.3
[M+CH3COO]- 284.06950 191.6
[M+Na-2H]- 246.03032 150.1
[M]+ 225.05510 149.9
[M]- 225.05620 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