CID 3035250

28611-73-6

Structural Information

Molecular Formula

C₉H₁₂NO₃S

SMILES

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

InChI

InChI=1S/C9H11NO3S/c1-14(2)6-7-5-8(10(12)13)3-4-9(7)11/h3-5H,6H2,1-2H3/p+1

InChIKey

NDJYMLKYQOXZIA-UHFFFAOYSA-O

Compound name

(2-hydroxy-5-nitrophenyl)methyl-dimethylsulfanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 22
References: 38
Patents: 214.05379 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]+	215.06107	141.3
[M+Na]+	237.04301	155.4
[M+NH4]+	232.08761	150.6
[M+K]+	253.01695	151.6
[M-H]-	213.04651	145.9
[M+Na-2H]-	235.02846	147.3
[M]+	214.05324	145.3
[M]-	214.05434	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe