CID 6425128

435274-32-1

Structural Information

Molecular Formula

C₉H₁₂N₂OS

SMILES

CC1(CC2=C(C(=O)NC1)SC=N2)C

InChI

InChI=1S/C9H12N2OS/c1-9(2)3-6-7(13-5-11-6)8(12)10-4-9/h5H,3-4H2,1-2H3,(H,10,12)

InChIKey

NRYQHSSLMABOCK-UHFFFAOYSA-N

Compound name

7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 196.06703 Da
Monoisotopic Mass: 1.8
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]+	197.07431	140.2
[M+Na]+	219.05625	147.7
[M-H]-	195.05975	142.2
[M+NH4]+	214.10085	160.3
[M+K]+	235.03019	147.6
[M+H-H2O]+	179.06429	134.0
[M+HCOO]-	241.06523	153.1
[M+CH3COO]-	255.08088	151.9
[M+Na-2H]-	217.04170	142.5
[M]+	196.06648	136.8
[M]-	196.06758	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe