CID 116416

64048-65-3

Structural Information

Molecular Formula
C18H20Cl2N2O
SMILES
CC1=CC(=NC2=CC=C(C=C2)N(CCCl)CCCl)C=C(C1=O)C
InChI
InChI=1S/C18H20Cl2N2O/c1-13-11-16(12-14(2)18(13)23)21-15-3-5-17(6-4-15)22(9-7-19)10-8-20/h3-6,11-12H,7-10H2,1-2H3
InChIKey
ZRDXRTAXSVPVHX-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]phenyl]imino-2,6-dimethylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.09528 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10256 183.4
[M+Na]+ 373.08450 191.6
[M-H]- 349.08800 191.7
[M+NH4]+ 368.12910 199.0
[M+K]+ 389.05844 185.3
[M+H-H2O]+ 333.09254 176.1
[M+HCOO]- 395.09348 199.8
[M+CH3COO]- 409.10913 222.1
[M+Na-2H]- 371.06995 184.3
[M]+ 350.09473 189.2
[M]- 350.09583 189.2
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.