CID 265153

Nsc100978

Structural Information

Molecular Formula

C₁₃H₁₂OS

SMILES

COC1=C(C=C(C=C1)C2=CC=CC=C2)S

InChI

InChI=1S/C13H12OS/c1-14-12-8-7-11(9-13(12)15)10-5-3-2-4-6-10/h2-9,15H,1H3

InChIKey

JVIFEPDYGWVEIW-UHFFFAOYSA-N

Compound name

2-methoxy-5-phenylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 216.06088 Da
Monoisotopic Mass: 3.7
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]+	217.06816	144.2
[M+Na]+	239.05010	153.6
[M-H]-	215.05360	151.8
[M+NH4]+	234.09470	163.8
[M+K]+	255.02404	149.6
[M+H-H2O]+	199.05814	137.6
[M+HCOO]-	261.05908	164.2
[M+CH3COO]-	275.07473	187.1
[M+Na-2H]-	237.03555	148.4
[M]+	216.06033	147.4
[M]-	216.06143	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe