CID 2790041

95211-71-5

Structural Information

Molecular Formula

C₁₁H₁₂N₂OS

SMILES

CC1CCC2=C(C1)SC3=C2C(=O)NC=N3

InChI

InChI=1S/C11H12N2OS/c1-6-2-3-7-8(4-6)15-11-9(7)10(14)12-5-13-11/h5-6H,2-4H2,1H3,(H,12,13,14)

InChIKey

YSMXTYUERRJGMR-UHFFFAOYSA-N

Compound name

7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 7
Patents: 220.06703 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]+	221.07431	145.2
[M+Na]+	243.05625	159.0
[M+NH4]+	238.10085	154.8
[M+K]+	259.03019	151.5
[M-H]-	219.05975	147.2
[M+Na-2H]-	241.04170	150.0
[M]+	220.06648	148.2
[M]-	220.06758	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe