CID 22620750

2567504-48-5

Structural Information

Molecular Formula

C₈H₁₂N₂S

SMILES

CC1=NC2=C(S1)CCNCC2

InChI

InChI=1S/C8H12N2S/c1-6-10-7-2-4-9-5-3-8(7)11-6/h9H,2-5H2,1H3

InChIKey

IJOXCYHYKMSECI-UHFFFAOYSA-N

Compound name

2-methyl-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: 30
Patents: 168.07211 Da
Monoisotopic Mass: 1.3
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]+	169.079386	133.5
[M+Na]+	191.061328	139.9
[M-H]-	167.064834	135.3
[M+NH4]+	186.105933	152.8
[M+K]+	207.035268	140.2
[M+H-H2O]+	151.069370	127.1
[M+HCOO]-	213.070311	146.6
[M+CH3COO]-	227.085961	145.2
[M+Na-2H]-	189.046776	135.7
[M]+	168.07156142	128.6
[M]-	168.07265858	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe