CID 24827682

1015248-96-0

Structural Information

Molecular Formula

C₁₆H₁₄N₂S

SMILES

C1CN2C3=CC=CC=C3SC2=N[C@@H]1C4=CC=CC=C4

InChI

InChI=1S/C16H14N2S/c1-2-6-12(7-3-1)13-10-11-18-14-8-4-5-9-15(14)19-16(18)17-13/h1-9,13H,10-11H2/t13-/m0/s1

InChIKey

ZMYZJAQMQBHNLH-ZDUSSCGKSA-N

Compound name

(2S)-2-phenyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 266.08777 Da
Monoisotopic Mass: 3.6
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]+	267.09505	157.6
[M+Na]+	289.07699	167.0
[M-H]-	265.08049	163.4
[M+NH4]+	284.12159	176.0
[M+K]+	305.05093	161.0
[M+H-H2O]+	249.08503	149.7
[M+HCOO]-	311.08597	171.7
[M+CH3COO]-	325.10162	169.4
[M+Na-2H]-	287.06244	161.6
[M]+	266.08722	157.4
[M]-	266.08832	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe