CID 3653998

Benzyl s-phenyl thiocarbonate

Structural Information

Molecular Formula

C₁₄H₁₂O₂S

SMILES

C1=CC=C(C=C1)COC(=O)SC2=CC=CC=C2

InChI

InChI=1S/C14H12O2S/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

InChIKey

UCMLLXFEXWHYJV-UHFFFAOYSA-N

Compound name

benzyl phenylsulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 244.0558 Da
Monoisotopic Mass: 4.1
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]+	245.063076	153.4
[M+Na]+	267.045018	160.5
[M-H]-	243.048524	160.1
[M+NH4]+	262.089623	171.1
[M+K]+	283.018958	156.6
[M+H-H2O]+	227.053060	146.2
[M+HCOO]-	289.054001	172.5
[M+CH3COO]-	303.069651	188.6
[M+Na-2H]-	265.030466	157.3
[M]+	244.05525142	156.1
[M]-	244.05634858	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe