CID 57970085

160199-05-3

Structural Information

Molecular Formula

C₁₀H₄Cl₂N₂S

SMILES

C1=CC=C2C(=C1)C3=C(S2)C(=NC(=N3)Cl)Cl

InChI

InChI=1S/C10H4Cl2N2S/c11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8/h1-4H

InChIKey

BSWVSKQCYPFXJF-UHFFFAOYSA-N

Compound name

2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 288
Patents: 253.94722 Da
Monoisotopic Mass: 4.6
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]+	254.95450	146.9
[M+Na]+	276.93644	162.1
[M-H]-	252.93994	150.7
[M+NH4]+	271.98104	168.0
[M+K]+	292.91038	155.3
[M+H-H2O]+	236.94448	142.0
[M+HCOO]-	298.94542	155.8
[M+CH3COO]-	312.96107	160.9
[M+Na-2H]-	274.92189	152.4
[M]+	253.94667	154.5
[M]-	253.94777	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe