CID 3087803

116383-17-6

Structural Information

Molecular Formula
C17H23ClN2O2
SMILES
CC(C)CCNC(=O)C(CC(=O)C1=CC=C(C=C1)Cl)N2CC2
InChI
InChI=1S/C17H23ClN2O2/c1-12(2)7-8-19-17(22)15(20-9-10-20)11-16(21)13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
InChIKey
CFFXKQUUYKGPIN-UHFFFAOYSA-N
Compound name
2-(aziridin-1-yl)-4-(4-chlorophenyl)-N-(3-methylbutyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1448 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.152076 172.4
[M+Na]+ 345.134018 178.5
[M-H]- 321.137524 177.5
[M+NH4]+ 340.178623 181.1
[M+K]+ 361.107958 173.1
[M+H-H2O]+ 305.142060 165.0
[M+HCOO]- 367.143001 187.5
[M+CH3COO]- 381.158651 213.2
[M+Na-2H]- 343.119466 171.9
[M]+ 322.14425142 177.5
[M]- 322.14534858 177.5
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.