CID 93117

27949-52-6

Structural Information

Molecular Formula

C₁₃H₂₁O₂PS₂

SMILES

CCCCOP(=O)(SCC)SCC1=CC=CC=C1

InChI

InChI=1S/C13H21O2PS2/c1-3-5-11-15-16(14,17-4-2)18-12-13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3

InChIKey

WRIYPTGFYKBSFU-UHFFFAOYSA-N

Compound name

[butoxy(ethylsulfanyl)phosphoryl]sulfanylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 886
Patents: 304.07205 Da
Monoisotopic Mass: 3.4
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]+	305.079326	165.9
[M+Na]+	327.061268	171.5
[M-H]-	303.064774	167.4
[M+NH4]+	322.105873	182.1
[M+K]+	343.035208	166.8
[M+H-H2O]+	287.069310	156.5
[M+HCOO]-	349.070251	183.2
[M+CH3COO]-	363.085901	202.2
[M+Na-2H]-	325.046716	164.1
[M]+	304.07150142	172.4
[M]-	304.07259858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe