CID 3087791

116356-04-8

Structural Information

Molecular Formula
C16H21ClN2O2
SMILES
CC(C)CNC(=O)C(CC(=O)C1=CC=C(C=C1)Cl)N2CC2
InChI
InChI=1S/C16H21ClN2O2/c1-11(2)10-18-16(21)14(19-7-8-19)9-15(20)12-3-5-13(17)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)
InChIKey
GGBBMCNOGLMPAC-UHFFFAOYSA-N
Compound name
2-(aziridin-1-yl)-4-(4-chlorophenyl)-N-(2-methylpropyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12915 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.136426 168.2
[M+Na]+ 331.118368 174.7
[M-H]- 307.121874 173.5
[M+NH4]+ 326.162973 177.4
[M+K]+ 347.092308 169.5
[M+H-H2O]+ 291.126410 160.9
[M+HCOO]- 353.127351 183.6
[M+CH3COO]- 367.143001 210.4
[M+Na-2H]- 329.103816 168.1
[M]+ 308.12860142 173.0
[M]- 308.12969858 173.0
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.