CID 23717

Propaphos

Structural Information

Molecular Formula

C₁₃H₂₁O₄PS

SMILES

CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC

InChI

InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3

InChIKey

PWYIUEFFPNVCMW-UHFFFAOYSA-N

Compound name

(4-methylsulfanylphenyl) dipropyl phosphate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 5
References: 18977
Patents: 304.0898 Da
Monoisotopic Mass: 3.9
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]+	305.09708	169.1
[M+Na]+	327.07902	175.3
[M-H]-	303.08252	171.2
[M+NH4]+	322.12362	185.3
[M+K]+	343.05296	173.3
[M+H-H2O]+	287.08706	159.8
[M+HCOO]-	349.08800	192.1
[M+CH3COO]-	363.10365	202.9
[M+Na-2H]-	325.06447	168.9
[M]+	304.08925	178.6
[M]-	304.09035	178.6

Literature stripe

literature stripe

Patent stripe

patents stripe