CID 99907

64048-64-2

Structural Information

Molecular Formula
C16H16Cl2N2O
SMILES
C1=CC(=O)C=CC1=NC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C16H16Cl2N2O/c17-9-11-20(12-10-18)15-5-1-13(2-6-15)19-14-3-7-16(21)8-4-14/h1-8H,9-12H2
InChIKey
LUKFYERPDCANBJ-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]phenyl]iminocyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.06396 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07124 174.3
[M+Na]+ 345.05318 181.6
[M-H]- 321.05668 182.2
[M+NH4]+ 340.09778 190.4
[M+K]+ 361.02712 175.6
[M+H-H2O]+ 305.06122 166.9
[M+HCOO]- 367.06216 191.4
[M+CH3COO]- 381.07781 213.9
[M+Na-2H]- 343.03863 177.7
[M]+ 322.06341 178.6
[M]- 322.06451 178.6
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.