CID 208707

32868-93-2

Structural Information

Molecular Formula
C18H19Cl2N5O5
SMILES
C1=CC(=CC=C1CNC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-])N(CCCl)CCCl
InChI
InChI=1S/C18H19Cl2N5O5/c19-5-7-23(8-6-20)13-3-1-12(2-4-13)11-22-15-9-14(18(21)26)16(24(27)28)10-17(15)25(29)30/h1-4,9-10,22H,5-8,11H2,(H2,21,26)
InChIKey
WNWCGYOZGHUGKX-UHFFFAOYSA-N
Compound name
5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.07632 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.08360 206.5
[M+Na]+ 478.06554 207.7
[M-H]- 454.06904 211.3
[M+NH4]+ 473.11014 213.0
[M+K]+ 494.03948 195.9
[M+H-H2O]+ 438.07358 207.5
[M+HCOO]- 500.07452 222.7
[M+CH3COO]- 514.09017 227.5
[M+Na-2H]- 476.05099 208.7
[M]+ 455.07577 207.2
[M]- 455.07687 207.2
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.