CID 20754

Ketone, 1-aziridinyl m-(bis(2-chloroethyl)amino)phenyl

Structural Information

Molecular Formula
C13H16Cl2N2O
SMILES
C1CN1C(=O)C2=CC(=CC=C2)N(CCCl)CCCl
InChI
InChI=1S/C13H16Cl2N2O/c14-4-6-16(7-5-15)12-3-1-2-11(10-12)13(18)17-8-9-17/h1-3,10H,4-9H2
InChIKey
AYYTWDLVGKCOER-UHFFFAOYSA-N
Compound name
aziridin-1-yl-[3-[bis(2-chloroethyl)amino]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.06396 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.071236 160.0
[M+Na]+ 309.053178 168.3
[M-H]- 285.056684 165.8
[M+NH4]+ 304.097783 171.2
[M+K]+ 325.027118 162.9
[M+H-H2O]+ 269.061220 152.8
[M+HCOO]- 331.062161 174.0
[M+CH3COO]- 345.077811 205.6
[M+Na-2H]- 307.038626 163.0
[M]+ 286.06341142 166.5
[M]- 286.06450858 166.5
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.