CID 99908

64048-66-4

Structural Information

Molecular Formula
C17H18Cl2N2O
SMILES
CC1=CC(=O)C=CC1=NC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C17H18Cl2N2O/c1-13-12-16(22)6-7-17(13)20-14-2-4-15(5-3-14)21(10-8-18)11-9-19/h2-7,12H,8-11H2,1H3
InChIKey
LFWSLDLFKNVKPN-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]phenyl]imino-3-methylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.07962 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08690 178.9
[M+Na]+ 359.06884 186.6
[M-H]- 335.07234 187.0
[M+NH4]+ 354.11344 194.8
[M+K]+ 375.04278 180.5
[M+H-H2O]+ 319.07688 171.6
[M+HCOO]- 381.07782 195.7
[M+CH3COO]- 395.09347 218.0
[M+Na-2H]- 357.05429 181.0
[M]+ 336.07907 184.0
[M]- 336.08017 184.0
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.