CID 3051719

67755-04-8

Structural Information

Molecular Formula

C₁₂H₁₁NOS

SMILES

CC1CSC2=CC3=CC=CC=C3C(=O)N12

InChI

InChI=1S/C12H11NOS/c1-8-7-15-11-6-9-4-2-3-5-10(9)12(14)13(8)11/h2-6,8H,7H2,1H3

InChIKey

KHWNBHSVWSOBED-UHFFFAOYSA-N

Compound name

3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 217.05614 Da
Monoisotopic Mass: 2.4
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]+	218.06342	143.6
[M+Na]+	240.04536	155.2
[M-H]-	216.04886	148.7
[M+NH4]+	235.08996	166.2
[M+K]+	256.01930	150.7
[M+H-H2O]+	200.05340	138.2
[M+HCOO]-	262.05434	160.5
[M+CH3COO]-	276.06999	157.6
[M+Na-2H]-	238.03081	147.9
[M]+	217.05559	146.7
[M]-	217.05669	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe