CID 212741

24813-04-5

Structural Information

Molecular Formula
C18H19Cl2N3O3
SMILES
CC1=CC(=C(C=C1)NC(=O)C2=CC(=CC=C2)N(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C18H19Cl2N3O3/c1-13-5-6-16(17(11-13)23(25)26)21-18(24)14-3-2-4-15(12-14)22(9-7-19)10-8-20/h2-6,11-12H,7-10H2,1H3,(H,21,24)
InChIKey
XBDVFRFVNXUABZ-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-N-(4-methyl-2-nitrophenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.08035 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.08763 189.8
[M+Na]+ 418.06957 203.6
[M+NH4]+ 413.11417 197.0
[M+K]+ 434.04351 197.7
[M-H]- 394.07307 195.8
[M+Na-2H]- 416.05502 197.0
[M]+ 395.07980 193.9
[M]- 395.08090 193.9
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.