CID 1567137

N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C17H17N3O7
SMILES
COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C17H17N3O7/c1-26-15-4-3-11(7-16(15)27-2)5-6-18-17(21)12-8-13(19(22)23)10-14(9-12)20(24)25/h3-4,7-10H,5-6H2,1-2H3,(H,18,21)
InChIKey
XIXBBUKGJPBSAD-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

375.10666 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11394 185.4
[M+Na]+ 398.09588 188.7
[M-H]- 374.09938 191.7
[M+NH4]+ 393.14048 194.4
[M+K]+ 414.06982 178.7
[M+H-H2O]+ 358.10392 184.8
[M+HCOO]- 420.10486 210.0
[M+CH3COO]- 434.12051 209.0
[M+Na-2H]- 396.08133 191.2
[M]+ 375.10611 185.6
[M]- 375.10721 185.6
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.