CID 3040311

4-nitro-n-(3-propylhexan-2-yl)benzamide

Structural Information

Molecular Formula
C16H24N2O3
SMILES
CCCC(CCC)C(C)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C16H24N2O3/c1-4-6-13(7-5-2)12(3)17-16(19)14-8-10-15(11-9-14)18(20)21/h8-13H,4-7H2,1-3H3,(H,17,19)
InChIKey
OPELIFYKZRIDDM-UHFFFAOYSA-N
Compound name
4-nitro-N-(3-propylhexan-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.17868 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.18596 172.1
[M+Na]+ 315.16790 174.9
[M-H]- 291.17140 174.8
[M+NH4]+ 310.21250 186.3
[M+K]+ 331.14184 168.9
[M+H-H2O]+ 275.17594 169.4
[M+HCOO]- 337.17688 194.0
[M+CH3COO]- 351.19253 202.3
[M+Na-2H]- 313.15335 173.4
[M]+ 292.17813 171.7
[M]- 292.17923 171.7
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.