CID 373692

Nsc650584

Structural Information

Molecular Formula

C₁₁H₆ClN₃S₂

SMILES

C1=CC=C(C=C1)N2C3=C(C(=NC=N3)Cl)SC2=S

InChI

InChI=1S/C11H6ClN3S2/c12-9-8-10(14-6-13-9)15(11(16)17-8)7-4-2-1-3-5-7/h1-6H

InChIKey

FQYRZHWDMVRYHF-UHFFFAOYSA-N

Compound name

7-chloro-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 278.96918 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]+	279.97646	153.5
[M+Na]+	301.95840	169.0
[M-H]-	277.96190	158.9
[M+NH4]+	297.00300	171.1
[M+K]+	317.93234	161.0
[M+H-H2O]+	261.96644	147.6
[M+HCOO]-	323.96738	162.5
[M+CH3COO]-	337.98303	166.8
[M+Na-2H]-	299.94385	156.3
[M]+	278.96863	159.8
[M]-	278.96973	159.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.