CID 27948

16597-36-7

Structural Information

Molecular Formula

C₇H₁₄N₂S

SMILES

CN1CCCCN(C1=S)C

InChI

InChI=1S/C7H14N2S/c1-8-5-3-4-6-9(2)7(8)10/h3-6H2,1-2H3

InChIKey

FNTZFTBFBDSSGA-UHFFFAOYSA-N

Compound name

1,3-dimethyl-1,3-diazepane-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 158.08777 Da
Monoisotopic Mass: 0.8
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]+	159.09505	129.5
[M+Na]+	181.07699	134.6
[M-H]-	157.08049	131.2
[M+NH4]+	176.12159	147.1
[M+K]+	197.05093	137.0
[M+H-H2O]+	141.08503	122.4
[M+HCOO]-	203.08597	142.0
[M+CH3COO]-	217.10162	179.1
[M+Na-2H]-	179.06244	130.4
[M]+	158.08722	124.3
[M]-	158.08832	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe