CID 5453

Thiotepa

Structural Information

Molecular Formula

C₆H₁₂N₃PS

SMILES

C1CN1P(=S)(N2CC2)N3CC3

InChI

InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2

InChIKey

FOCVUCIESVLUNU-UHFFFAOYSA-N

Compound name

tris(aziridin-1-yl)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 2930
References: 15157
Patents: 189.04895 Da
Monoisotopic Mass: 0.5
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]+	190.05623	178.1
[M+Na]+	212.03817	181.6
[M-H]-	188.04167	181.2
[M+NH4]+	207.08277	177.6
[M+K]+	228.01211	180.8
[M+H-H2O]+	172.04621	169.5
[M+HCOO]-	234.04715	190.5
[M+CH3COO]-	248.06280	206.9
[M+Na-2H]-	210.02362	172.9
[M]+	189.04840	180.5
[M]-	189.04950	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe