CID 736589

1,3-diazepane-2-thione

Structural Information

Molecular Formula

C₅H₁₀N₂S

SMILES

C1CCNC(=S)NC1

InChI

InChI=1S/C5H10N2S/c8-5-6-3-1-2-4-7-5/h1-4H2,(H2,6,7,8)

InChIKey

ZLJLVKBAMJHNJH-UHFFFAOYSA-N

Compound name

1,3-diazepane-2-thione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 126
Patents: 130.05647 Da
Monoisotopic Mass: -0.3
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]+	131.06375	124.5
[M+Na]+	153.04569	132.4
[M+NH4]+	148.09029	131.9
[M+K]+	169.01963	127.0
[M-H]-	129.04919	124.4
[M+Na-2H]-	151.03114	128.3
[M]+	130.05592	125.7
[M]-	130.05702	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe