CID 3004237

Nsc639963

Structural Information

Molecular Formula

C₆H₁₂N₂S

SMILES

CN1CCCNC(=S)C1

InChI

InChI=1S/C6H12N2S/c1-8-4-2-3-7-6(9)5-8/h2-5H2,1H3,(H,7,9)

InChIKey

DXOXKIAQNQLJEZ-UHFFFAOYSA-N

Compound name

4-methyl-1,4-diazepane-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 144.07211 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]+	145.07939	127.0
[M+Na]+	167.06133	131.3
[M-H]-	143.06483	127.2
[M+NH4]+	162.10593	144.1
[M+K]+	183.03527	133.0
[M+H-H2O]+	127.06937	120.0
[M+HCOO]-	189.07031	138.4
[M+CH3COO]-	203.08596	172.7
[M+Na-2H]-	165.04678	128.5
[M]+	144.07156	119.3
[M]-	144.07266	119.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe