CID 60231

Aziridine, 1-(4-(4-chlorophenyl)-1,4-dioxobutyl)-

Structural Information

Molecular Formula
C12H12ClNO2
SMILES
C1CN1C(=O)CCC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H12ClNO2/c13-10-3-1-9(2-4-10)11(15)5-6-12(16)14-7-8-14/h1-4H,5-8H2
InChIKey
APZBWYWJSUGDDX-UHFFFAOYSA-N
Compound name
1-(aziridin-1-yl)-4-(4-chlorophenyl)butane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.05565 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.062926 150.0
[M+Na]+ 260.044868 159.4
[M-H]- 236.048374 155.8
[M+NH4]+ 255.089473 162.3
[M+K]+ 276.018808 154.5
[M+H-H2O]+ 220.052910 143.0
[M+HCOO]- 282.053851 167.3
[M+CH3COO]- 296.069501 192.6
[M+Na-2H]- 258.030316 153.5
[M]+ 237.05510142 154.8
[M]- 237.05619858 154.8
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.