CID 4408499

N-(4-butylphenyl)-2-methyl-3-nitrobenzamide

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CCCCC1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C18H20N2O3/c1-3-4-6-14-9-11-15(12-10-14)19-18(21)16-7-5-8-17(13(16)2)20(22)23/h5,7-12H,3-4,6H2,1-2H3,(H,19,21)
InChIKey
DODGPHGDMAFMEG-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-2-methyl-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1474 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.154676 174.3
[M+Na]+ 335.136618 179.3
[M-H]- 311.140124 180.8
[M+NH4]+ 330.181223 187.7
[M+K]+ 351.110558 171.4
[M+H-H2O]+ 295.144660 170.4
[M+HCOO]- 357.145601 198.7
[M+CH3COO]- 371.161251 204.9
[M+Na-2H]- 333.122066 178.2
[M]+ 312.14685142 174.0
[M]- 312.14794858 174.0
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.