CID 22620747

4h,5h,6h,7h,8h-[1,3]thiazolo[4,5-d]azepine dihydrochloride

Structural Information

Molecular Formula

C₇H₁₀N₂S

SMILES

C1CNCCC2=C1N=CS2

InChI

InChI=1S/C7H10N2S/c1-3-8-4-2-7-6(1)9-5-10-7/h5,8H,1-4H2

InChIKey

UEPDSFGZZGGLJL-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 154.05647 Da
Monoisotopic Mass: 0.9
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]+	155.063746	129.4
[M+Na]+	177.045688	135.3
[M-H]-	153.049194	130.9
[M+NH4]+	172.090293	148.9
[M+K]+	193.019628	135.8
[M+H-H2O]+	137.053730	122.9
[M+HCOO]-	199.054671	142.8
[M+CH3COO]-	213.070321	141.1
[M+Na-2H]-	175.031136	132.6
[M]+	154.05592142	123.8
[M]-	154.05701858	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe