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]+ 240.11498 155.7
[M+Na]+ 262.09692 161.9
[M-H]- 238.10042 158.8
[M+NH4]+ 257.14152 174.0
[M+K]+ 278.07086 157.7
[M+H-H2O]+ 222.10496 150.4
[M+HCOO]- 284.10590 173.3
[M+CH3COO]- 298.12155 193.6
[M+Na-2H]- 260.08237 161.0
[M]+ 239.10715 158.0
[M]- 239.10825 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.