CID 96908

41657-31-2

Structural Information

Molecular Formula

C₁₂H₂₂N₃PS

SMILES

CC1CN1P(=S)(N2CC2C)N(CC=C)CC=C

InChI

InChI=1S/C12H22N3PS/c1-5-7-13(8-6-2)16(17,14-9-11(14)3)15-10-12(15)4/h5-6,11-12H,1-2,7-10H2,3-4H3

InChIKey

MRIGPWDOYZZKMI-UHFFFAOYSA-N

Compound name

N-bis(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: 271.1272 Da
Monoisotopic Mass: 3.5
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]+	272.13448	173.8
[M+Na]+	294.11642	180.3
[M-H]-	270.11992	178.1
[M+NH4]+	289.16102	178.6
[M+K]+	310.09036	175.8
[M+H-H2O]+	254.12446	164.0
[M+HCOO]-	316.12540	191.5
[M+CH3COO]-	330.14105	214.5
[M+Na-2H]-	292.10187	169.1
[M]+	271.12665	180.0
[M]-	271.12775	180.0

Literature stripe

literature stripe

Patent stripe

patents stripe