CID 33294

Iprobenfos

Structural Information

Molecular Formula

C₁₃H₂₁O₃PS

SMILES

CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1

InChI

InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

InChIKey

FCOAHACKGGIURQ-UHFFFAOYSA-N

Compound name

di(propan-2-yloxy)phosphorylsulfanylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 30
References: 28810
Patents: 288.0949 Da
Monoisotopic Mass: 3.2
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]+	289.10218	166.6
[M+Na]+	311.08412	171.6
[M-H]-	287.08762	168.6
[M+NH4]+	306.12872	183.2
[M+K]+	327.05806	170.1
[M+H-H2O]+	271.09216	157.6
[M+HCOO]-	333.09310	187.4
[M+CH3COO]-	347.10875	201.2
[M+Na-2H]-	309.06957	164.6
[M]+	288.09435	173.2
[M]-	288.09545	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe