CID 37784

Brn 2756511

Structural Information

Molecular Formula

C₁₂H₁₇O₄PS₂

SMILES

CCOC(=O)C(C1=CC=CC=C1)SP(=O)(OC)SC

InChI

InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(14,15-2)18-3/h5-9,11H,4H2,1-3H3

InChIKey

OBXULSHFYPVXMT-UHFFFAOYSA-N

Compound name

ethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanyl-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 320.03058 Da
Monoisotopic Mass: 2.4
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]+	321.037856	167.3
[M+Na]+	343.019798	172.3
[M-H]-	319.023304	168.9
[M+NH4]+	338.064403	182.4
[M+K]+	358.993738	169.4
[M+H-H2O]+	303.027840	157.9
[M+HCOO]-	365.028781	183.4
[M+CH3COO]-	379.044431	203.1
[M+Na-2H]-	341.005246	164.8
[M]+	320.03003142	174.3
[M]-	320.03112858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe