CID 720041

N-(2-methylphenyl)-2-nitrobenzamide hydrate

Structural Information

Molecular Formula
C14H12N2O3
SMILES
CC1=CC=CC=C1NC(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O3/c1-10-6-2-4-8-12(10)15-14(17)11-7-3-5-9-13(11)16(18)19/h2-9H,1H3,(H,15,17)
InChIKey
MCHSGYYSXRCUMZ-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

256.08478 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.092056 155.3
[M+Na]+ 279.073998 161.2
[M-H]- 255.077504 162.2
[M+NH4]+ 274.118603 170.7
[M+K]+ 295.047938 154.1
[M+H-H2O]+ 239.082040 152.0
[M+HCOO]- 301.082981 181.1
[M+CH3COO]- 315.098631 191.7
[M+Na-2H]- 277.059446 162.0
[M]+ 256.08423142 153.2
[M]- 256.08532858 153.2
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