CID 96909

41657-30-1

Structural Information

Molecular Formula

C₁₁H₂₀N₃PS

SMILES

CC1CN1P(=S)(N2CC2)N(CC=C)CC=C

InChI

InChI=1S/C11H20N3PS/c1-4-6-12(7-5-2)15(16,13-8-9-13)14-10-11(14)3/h4-5,11H,1-2,6-10H2,3H3

InChIKey

NRXJTPZGKPVJHU-UHFFFAOYSA-N

Compound name

N-[aziridin-1-yl-(2-methylaziridin-1-yl)phosphinothioyl]-N-prop-2-enylprop-2-en-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 257.11154 Da
Monoisotopic Mass: 3.1
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]+	258.11882	170.8
[M+Na]+	280.10076	177.0
[M-H]-	256.10426	175.0
[M+NH4]+	275.14536	175.8
[M+K]+	296.07470	172.9
[M+H-H2O]+	240.10880	160.9
[M+HCOO]-	302.10974	188.9
[M+CH3COO]-	316.12539	211.1
[M+Na-2H]-	278.08621	167.0
[M]+	257.11099	176.3
[M]-	257.11209	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe