CID 30636

21447-86-9

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]+ 301.08690 164.2
[M+Na]+ 323.06884 172.9
[M-H]- 299.07234 170.1
[M+NH4]+ 318.11344 175.1
[M+K]+ 339.04278 167.2
[M+H-H2O]+ 283.07688 157.0
[M+HCOO]- 345.07782 177.8
[M+CH3COO]- 359.09347 209.5
[M+Na-2H]- 321.05429 166.0
[M]+ 300.07907 171.4
[M]- 300.08017 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.