CID 132429

Debcadb

Structural Information

Molecular Formula
C15H21Cl2N5O5
SMILES
CN(C)CCNC(=O)C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N(CCCl)CCCl
InChI
InChI=1S/C15H21Cl2N5O5/c1-19(2)8-5-18-15(23)11-9-13(20(6-3-16)7-4-17)14(22(26)27)10-12(11)21(24)25/h9-10H,3-8H2,1-2H3,(H,18,23)
InChIKey
KHXWXJZPAQGKDJ-UHFFFAOYSA-N
Compound name
5-[bis(2-chloroethyl)amino]-N-[2-(dimethylamino)ethyl]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

421.09198 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09926 199.6
[M+Na]+ 444.08120 201.3
[M-H]- 420.08470 235.0
[M+NH4]+ 439.12580 236.7
[M+K]+ 460.05514 191.5
[M+H-H2O]+ 404.08924 202.0
[M+HCOO]- 466.09018 237.7
[M+CH3COO]- 480.10583 224.9
[M+Na-2H]- 442.06665 201.5
[M]+ 421.09143 220.0
[M]- 421.09253 220.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.