CID 30636

Aziridine, 1-(3-(bis(2-chloroethyl)amino-p-toluoyl)-

Structural Information

Molecular Formula
C14H18Cl2N2O
SMILES
CC1=C(C=C(C=C1)C(=O)N2CC2)N(CCCl)CCCl
InChI
InChI=1S/C14H18Cl2N2O/c1-11-2-3-12(14(19)18-8-9-18)10-13(11)17(6-4-15)7-5-16/h2-3,10H,4-9H2,1H3
InChIKey
VTYLNSUQSLUEGV-UHFFFAOYSA-N
Compound name
aziridin-1-yl-[3-[bis(2-chloroethyl)amino]-4-methylphenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.07962 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.086896 164.2
[M+Na]+ 323.068838 172.9
[M-H]- 299.072344 170.1
[M+NH4]+ 318.113443 175.1
[M+K]+ 339.042778 167.2
[M+H-H2O]+ 283.076880 157.0
[M+HCOO]- 345.077821 177.8
[M+CH3COO]- 359.093471 209.5
[M+Na-2H]- 321.054286 166.0
[M]+ 300.07907142 171.4
[M]- 300.08016858 171.4
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.