CID 221836

N,n-diisopropyl-3-nitrobenzamide

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₃

SMILES

CC(C)N(C(C)C)C(=O)C1=CC(=CC=C1)[N+](=O)[O-]

InChI

InChI=1S/C13H18N2O3/c1-9(2)14(10(3)4)13(16)11-6-5-7-12(8-11)15(17)18/h5-10H,1-4H3

InChIKey

UFFKMMNKRCCXPE-UHFFFAOYSA-N

Compound name

3-nitro-N,N-di(propan-2-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.13174 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.13902	156.9
[M+Na]+	273.12096	161.2
[M-H]-	249.12446	161.6
[M+NH4]+	268.16556	173.4
[M+K]+	289.09490	157.4
[M+H-H2O]+	233.12900	154.8
[M+HCOO]-	295.12994	180.3
[M+CH3COO]-	309.14559	196.8
[M+Na-2H]-	271.10641	159.2
[M]+	250.13119	156.7
[M]-	250.13229	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe