CID 43419450

2-{[(2-nitrophenyl)methyl]sulfanyl}ethan-1-ol

Structural Information

Molecular Formula

C₉H₁₁NO₃S

SMILES

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

InChI

InChI=1S/C9H11NO3S/c11-5-6-14-7-8-3-1-2-4-9(8)10(12)13/h1-4,11H,5-7H2

InChIKey

MJNVUOXCYDIUBX-UHFFFAOYSA-N

Compound name

2-[(2-nitrophenyl)methylsulfanyl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 213.04596 Da
Monoisotopic Mass: 1.9
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]+	214.05324	143.0
[M+Na]+	236.03518	149.4
[M-H]-	212.03868	145.3
[M+NH4]+	231.07978	160.6
[M+K]+	252.00912	142.0
[M+H-H2O]+	196.04322	141.5
[M+HCOO]-	258.04416	162.0
[M+CH3COO]-	272.05981	176.9
[M+Na-2H]-	234.02063	147.8
[M]+	213.04541	143.3
[M]-	213.04651	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe