CID 39793

Vx nerve agent

Structural Information

Molecular Formula

C₁₁H₂₆NO₂PS

SMILES

CCOP(=O)(C)SCCN(C(C)C)C(C)C

InChI

InChI=1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3

InChIKey

JJIUCEJQJXNMHV-UHFFFAOYSA-N

Compound name

N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-propan-2-ylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 547
References: 1084
Patents: 267.14218 Da
Monoisotopic Mass: 2.1
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]+	268.149456	165.4
[M+Na]+	290.131398	169.3
[M-H]-	266.134904	165.4
[M+NH4]+	285.176003	183.5
[M+K]+	306.105338	169.5
[M+H-H2O]+	250.139440	156.9
[M+HCOO]-	312.140381	186.1
[M+CH3COO]-	326.156031	206.3
[M+Na-2H]-	288.116846	161.4
[M]+	267.14163142	172.9
[M]-	267.14272858	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe