CID 66161

Methiotepa

Structural Information

Molecular Formula

C₉H₁₈N₃PS

SMILES

CC1CN1P(=S)(N2CC2C)N3CC3C

InChI

InChI=1S/C9H18N3PS/c1-7-4-10(7)13(14,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3

InChIKey

MLFGIRNMAOXTHS-UHFFFAOYSA-N

Compound name

tris(2-methylaziridin-1-yl)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3091
Patents: 231.0959 Da
Monoisotopic Mass: 2.4
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]+	232.10318	185.1
[M+Na]+	254.08512	189.2
[M-H]-	230.08862	188.4
[M+NH4]+	249.12972	184.0
[M+K]+	270.05906	187.0
[M+H-H2O]+	214.09316	176.8
[M+HCOO]-	276.09410	196.5
[M+CH3COO]-	290.10975	214.8
[M+Na-2H]-	252.07057	177.7
[M]+	231.09535	189.1
[M]-	231.09645	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe