CID 3429834

N-[4-(2-chloroacetyl)phenyl]-3-methylbutanamide

Structural Information

Molecular Formula
C13H16ClNO2
SMILES
CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)CCl
InChI
InChI=1S/C13H16ClNO2/c1-9(2)7-13(17)15-11-5-3-10(4-6-11)12(16)8-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKey
UIPMEGWXPPKGCO-UHFFFAOYSA-N
Compound name
N-[4-(2-chloroacetyl)phenyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.08696 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.094236 156.9
[M+Na]+ 276.076178 163.3
[M-H]- 252.079684 160.2
[M+NH4]+ 271.120783 174.5
[M+K]+ 292.050118 159.6
[M+H-H2O]+ 236.084220 151.4
[M+HCOO]- 298.085161 174.5
[M+CH3COO]- 312.100811 197.4
[M+Na-2H]- 274.061626 158.4
[M]+ 253.08641142 159.5
[M]- 253.08750858 159.5
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.