CID 720050

N-cyclohexyl-2-nitrobenzamide hydrate

Structural Information

Molecular Formula
C13H16N2O3
SMILES
C1CCC(CC1)NC(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O3/c16-13(14-10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(17)18/h4-5,8-10H,1-3,6-7H2,(H,14,16)
InChIKey
HVAPXQQNJGQXGW-UHFFFAOYSA-N
Compound name
N-cyclohexyl-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.11609 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 154.3
[M+Na]+ 271.10531 156.7
[M-H]- 247.10881 159.8
[M+NH4]+ 266.14991 169.5
[M+K]+ 287.07925 150.4
[M+H-H2O]+ 231.11335 151.2
[M+HCOO]- 293.11429 176.2
[M+CH3COO]- 307.12994 188.6
[M+Na-2H]- 269.09076 159.4
[M]+ 248.11554 147.3
[M]- 248.11664 147.3
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