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]+ 287.07124 160.0
[M+Na]+ 309.05318 168.3
[M-H]- 285.05668 165.8
[M+NH4]+ 304.09778 171.2
[M+K]+ 325.02712 162.9
[M+H-H2O]+ 269.06122 152.8
[M+HCOO]- 331.06216 174.0
[M+CH3COO]- 345.07781 205.6
[M+Na-2H]- 307.03863 163.0
[M]+ 286.06341 166.5
[M]- 286.06451 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.