CID 52407

N-benzyl-2-chloro-2-ethylbutyramide

Structural Information

Molecular Formula
C13H18ClNO
SMILES
CCC(CC)(C(=O)NCC1=CC=CC=C1)Cl
InChI
InChI=1S/C13H18ClNO/c1-3-13(14,4-2)12(16)15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,16)
InChIKey
JJAUOVZZMAXMAF-UHFFFAOYSA-N
Compound name
N-benzyl-2-chloro-2-ethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.1077 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.114976 155.7
[M+Na]+ 262.096918 161.9
[M-H]- 238.100424 158.8
[M+NH4]+ 257.141523 174.0
[M+K]+ 278.070858 157.7
[M+H-H2O]+ 222.104960 150.4
[M+HCOO]- 284.105901 173.3
[M+CH3COO]- 298.121551 193.6
[M+Na-2H]- 260.082366 161.0
[M]+ 239.10715142 158.0
[M]- 239.10824858 158.0
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.