CID 12522037

72607-35-3

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C=O)[N+](=O)[O-]

InChI

InChI=1S/C11H13NO4/c1-11(2,3)9-5-8(12(15)16)4-7(6-13)10(9)14/h4-6,14H,1-3H3

InChIKey

OLYRNMCCQKIUMA-UHFFFAOYSA-N

Compound name

3-tert-butyl-2-hydroxy-5-nitrobenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 223.08446 Da
Monoisotopic Mass: 3.1
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]+	224.09174	146.0
[M+Na]+	246.07368	154.4
[M-H]-	222.07718	149.3
[M+NH4]+	241.11828	163.6
[M+K]+	262.04762	148.4
[M+H-H2O]+	206.08172	145.7
[M+HCOO]-	268.08266	168.7
[M+CH3COO]-	282.09831	182.0
[M+Na-2H]-	244.05913	153.1
[M]+	223.08391	146.4
[M]-	223.08501	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe