CID 36257

32868-94-3

Structural Information

Molecular Formula
C18H20ClN5O5
SMILES
CCN(CCCl)C1=CC=C(C=C1)CNC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H20ClN5O5/c1-2-22(8-7-19)13-5-3-12(4-6-13)11-21-15-9-14(18(20)25)16(23(26)27)10-17(15)24(28)29/h3-6,9-10,21H,2,7-8,11H2,1H3,(H2,20,25)
InChIKey
BOGCVTRLRZILNV-UHFFFAOYSA-N
Compound name
5-[[4-[2-chloroethyl(ethyl)amino]phenyl]methylamino]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.1153 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12258 197.8
[M+Na]+ 444.10452 199.4
[M-H]- 420.10802 203.8
[M+NH4]+ 439.14912 205.3
[M+K]+ 460.07846 188.1
[M+H-H2O]+ 404.11256 197.8
[M+HCOO]- 466.11350 219.1
[M+CH3COO]- 480.12915 223.8
[M+Na-2H]- 442.08997 201.3
[M]+ 421.11475 197.0
[M]- 421.11585 197.0
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.