CID 80573

4-tert-butyl-2-nitroaniline

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

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

InChI

InChI=1S/C10H14N2O2/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14/h4-6H,11H2,1-3H3

InChIKey

YXTJXBPEGJNGKV-UHFFFAOYSA-N

Compound name

4-tert-butyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 306
Patents: 194.10553 Da
Monoisotopic Mass: 3.3
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]+	195.112806	140.7
[M+Na]+	217.094748	148.1
[M-H]-	193.098254	144.6
[M+NH4]+	212.139353	159.5
[M+K]+	233.068688	142.3
[M+H-H2O]+	177.102790	140.1
[M+HCOO]-	239.103731	165.0
[M+CH3COO]-	253.119381	181.4
[M+Na-2H]-	215.080196	148.2
[M]+	194.10498142	138.4
[M]-	194.10607858	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe