CID 30772

Inezin

Structural Information

Molecular Formula

C₁₅H₁₇O₂PS

SMILES

CCOP(=O)(C1=CC=CC=C1)SCC2=CC=CC=C2

InChI

InChI=1S/C15H17O2PS/c1-2-17-18(16,15-11-7-4-8-12-15)19-13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3

InChIKey

PBOOGLULPGUHFZ-UHFFFAOYSA-N

Compound name

[ethoxy(phenyl)phosphoryl]sulfanylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1460
Patents: 292.0687 Da
Monoisotopic Mass: 3.3
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]+	293.07598	165.9
[M+Na]+	315.05792	172.3
[M-H]-	291.06142	171.1
[M+NH4]+	310.10252	182.1
[M+K]+	331.03186	168.1
[M+H-H2O]+	275.06596	155.9
[M+HCOO]-	337.06690	189.4
[M+CH3COO]-	351.08255	199.4
[M+Na-2H]-	313.04337	167.2
[M]+	292.06815	170.0
[M]-	292.06925	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe