CID 5272628

N-cyclohexyl-2,4,6-trihydroxy-3-nitro-benzamide

Structural Information

Molecular Formula
C13H16N2O6
SMILES
C1CCC(CC1)NC(=O)C2=C(C(=C(C=C2O)O)[N+](=O)[O-])O
InChI
InChI=1S/C13H16N2O6/c16-8-6-9(17)11(15(20)21)12(18)10(8)13(19)14-7-4-2-1-3-5-7/h6-7,16-18H,1-5H2,(H,14,19)
InChIKey
BNTKXJOGHLKDSJ-UHFFFAOYSA-N
Compound name
N-cyclohexyl-2,4,6-trihydroxy-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.10083 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10811 161.2
[M+Na]+ 319.09005 164.4
[M-H]- 295.09355 163.6
[M+NH4]+ 314.13465 172.8
[M+K]+ 335.06399 157.6
[M+H-H2O]+ 279.09809 158.8
[M+HCOO]- 341.09903 179.0
[M+CH3COO]- 355.11468 191.4
[M+Na-2H]- 317.07550 164.0
[M]+ 296.10028 154.1
[M]- 296.10138 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.