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]+ 313.15468 174.3
[M+Na]+ 335.13662 179.3
[M-H]- 311.14012 180.8
[M+NH4]+ 330.18122 187.7
[M+K]+ 351.11056 171.4
[M+H-H2O]+ 295.14466 170.4
[M+HCOO]- 357.14560 198.7
[M+CH3COO]- 371.16125 204.9
[M+Na-2H]- 333.12207 178.2
[M]+ 312.14685 174.0
[M]- 312.14795 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.