CID 85834720

53409-36-2

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

CCOC(=S)NC1=CC=C(C=C1)O

InChI

InChI=1S/C9H11NO2S/c1-2-12-9(13)10-7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,13)

InChIKey

PUWHCBBKAJGINR-UHFFFAOYSA-N

Compound name

O-ethyl N-(4-hydroxyphenyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.05106 Da
Monoisotopic Mass: 2.1
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]+	198.05834	140.8
[M+Na]+	220.04028	147.9
[M-H]-	196.04378	143.3
[M+NH4]+	215.08488	159.8
[M+K]+	236.01422	144.7
[M+H-H2O]+	180.04832	134.9
[M+HCOO]-	242.04926	159.1
[M+CH3COO]-	256.06491	181.2
[M+Na-2H]-	218.02573	143.8
[M]+	197.05051	141.9
[M]-	197.05161	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe