CID 1517487

130766-91-5

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

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

InChI

InChI=1S/C10H11NO3/c1-7(2)9-4-3-8(6-12)5-10(9)11(13)14/h3-7H,1-2H3

InChIKey

VUYAJVSQKPFUSL-UHFFFAOYSA-N

Compound name

3-nitro-4-propan-2-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 193.0739 Da
Monoisotopic Mass: 2.3
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]+	194.08118	139.3
[M+Na]+	216.06312	147.0
[M-H]-	192.06662	143.5
[M+NH4]+	211.10772	158.3
[M+K]+	232.03706	141.6
[M+H-H2O]+	176.07116	138.3
[M+HCOO]-	238.07210	164.2
[M+CH3COO]-	252.08775	179.7
[M+Na-2H]-	214.04857	145.2
[M]+	193.07335	139.4
[M]-	193.07445	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe