CID 36322

33084-37-6

Structural Information

Molecular Formula
C17H18ClN5O5
SMILES
CCN(CCCl)C1=CC=C(C=C1)NC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H18ClN5O5/c1-2-21(8-7-18)12-5-3-11(4-6-12)20-14-9-13(17(19)24)15(22(25)26)10-16(14)23(27)28/h3-6,9-10,20H,2,7-8H2,1H3,(H2,19,24)
InChIKey
HMZZMBXJUXCVSL-UHFFFAOYSA-N
Compound name
5-[4-[2-chloroethyl(ethyl)amino]anilino]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.09964 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10692 193.1
[M+Na]+ 430.08886 195.1
[M-H]- 406.09236 199.3
[M+NH4]+ 425.13346 201.2
[M+K]+ 446.06280 184.0
[M+H-H2O]+ 390.09690 193.3
[M+HCOO]- 452.09784 214.7
[M+CH3COO]- 466.11349 220.9
[M+Na-2H]- 428.07431 197.1
[M]+ 407.09909 192.0
[M]- 407.10019 192.0
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.