CID 101909865

Chembl3403944

Structural Information

Molecular Formula

C₁₀H₁₀N₂S

SMILES

C1CN=C2C3=CC=CC=C3SN2C1

InChI

InChI=1S/C10H10N2S/c1-2-5-9-8(4-1)10-11-6-3-7-12(10)13-9/h1-2,4-5H,3,6-7H2

InChIKey

GOODELVXTBGKNR-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 190.05647 Da
Monoisotopic Mass: 1.5
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]+	191.06375	136.6
[M+Na]+	213.04569	146.2
[M-H]-	189.04919	139.4
[M+NH4]+	208.09029	158.3
[M+K]+	229.01963	142.5
[M+H-H2O]+	173.05373	130.2
[M+HCOO]-	235.05467	151.2
[M+CH3COO]-	249.07032	149.7
[M+Na-2H]-	211.03114	142.0
[M]+	190.05592	136.6
[M]-	190.05702	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe