CID 2851650

N-benzyl-2-methyl-4-nitroaniline

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂

SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])NCC2=CC=CC=C2

InChI

InChI=1S/C14H14N2O2/c1-11-9-13(16(17)18)7-8-14(11)15-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3

InChIKey

WPJTZCLHFWRBBC-UHFFFAOYSA-N

Compound name

N-benzyl-2-methyl-4-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 37
Patents: 242.10553 Da
Monoisotopic Mass: 3.6
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]+	243.11281	153.5
[M+Na]+	265.09475	168.4
[M+NH4]+	260.13935	162.4
[M+K]+	281.06869	162.9
[M-H]-	241.09825	160.4
[M+Na-2H]-	263.08020	163.2
[M]+	242.10498	157.6
[M]-	242.10608	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe