CID 3071296

87647-71-0

Structural Information

Molecular Formula

C₁₁H₁₆NO₄PS

SMILES

CC(C)OC(=O)C1=CC=CC=C1OP(=O)(N)SC

InChI

InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,14)18-3/h4-8H,1-3H3,(H2,12,14)

InChIKey

FWLHBSFXKAQIGQ-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[amino(methylsulfanyl)phosphoryl]oxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.05377 Da
Monoisotopic Mass: 1.6
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]+	290.061046	162.7
[M+Na]+	312.042988	168.4
[M-H]-	288.046494	164.6
[M+NH4]+	307.087593	178.6
[M+K]+	328.016928	166.9
[M+H-H2O]+	272.051030	153.7
[M+HCOO]-	334.051971	184.7
[M+CH3COO]-	348.067621	201.3
[M+Na-2H]-	310.028436	160.9
[M]+	289.05322142	167.5
[M]-	289.05431858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.