CID 1371821

40891-13-2

Structural Information

Molecular Formula
C21H17N3O4
SMILES
C1=CC=C(C=C1)C(=O)NC(C2=CC(=CC=C2)[N+](=O)[O-])NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H17N3O4/c25-20(15-8-3-1-4-9-15)22-19(17-12-7-13-18(14-17)24(27)28)23-21(26)16-10-5-2-6-11-16/h1-14,19H,(H,22,25)(H,23,26)
InChIKey
MEQFPOZTFFMNOY-UHFFFAOYSA-N
Compound name
N-[benzamido-(3-nitrophenyl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

375.12192 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.12920 185.1
[M+Na]+ 398.11114 186.2
[M-H]- 374.11464 193.7
[M+NH4]+ 393.15574 193.6
[M+K]+ 414.08508 178.5
[M+H-H2O]+ 358.11918 179.0
[M+HCOO]- 420.12012 208.8
[M+CH3COO]- 434.13577 214.8
[M+Na-2H]- 396.09659 190.1
[M]+ 375.12137 180.9
[M]- 375.12247 180.9
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

patents stripe