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]+ 376.113936 185.4
[M+Na]+ 398.095878 188.7
[M-H]- 374.099384 191.7
[M+NH4]+ 393.140483 194.4
[M+K]+ 414.069818 178.7
[M+H-H2O]+ 358.103920 184.8
[M+HCOO]- 420.104861 210.0
[M+CH3COO]- 434.120511 209.0
[M+Na-2H]- 396.081326 191.2
[M]+ 375.10611142 185.6
[M]- 375.10720858 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.