CID 45146

Usaf b-2

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

CC1=CC=C(C=C1)COC(=O)CS

InChI

InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)6-12-10(11)7-13/h2-5,13H,6-7H2,1H3

InChIKey

GPCYSLOVWXRIDZ-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.0558 Da
Monoisotopic Mass: 2.8
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]+	197.06308	140.4
[M+Na]+	219.04502	148.5
[M-H]-	195.04852	144.5
[M+NH4]+	214.08962	160.6
[M+K]+	235.01896	146.3
[M+H-H2O]+	179.05306	134.7
[M+HCOO]-	241.05400	159.0
[M+CH3COO]-	255.06965	182.6
[M+Na-2H]-	217.03047	143.0
[M]+	196.05525	144.7
[M]-	196.05635	144.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.