CID 86553

17354-63-1

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

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

InChI

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

InChIKey

XQGFRDLMKKKSAH-UHFFFAOYSA-N

Compound name

1-methoxy-4-(2-nitroprop-1-enyl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 26
Patents: 193.0739 Da
Monoisotopic Mass: 2.5
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	140.5
[M+Na]+	216.06312	147.4
[M-H]-	192.06662	144.3
[M+NH4]+	211.10772	159.2
[M+K]+	232.03706	141.9
[M+H-H2O]+	176.07116	139.2
[M+HCOO]-	238.07210	165.4
[M+CH3COO]-	252.08775	177.9
[M+Na-2H]-	214.04857	147.0
[M]+	193.07335	140.1
[M]-	193.07445	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe