CID 18184424

40142-92-5

Structural Information

Molecular Formula

C₁₀H₅ClN₂S

SMILES

C1=CC=C2C(=C1)C3=C(S2)N=CN=C3Cl

InChI

InChI=1S/C10H5ClN2S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h1-5H

InChIKey

XZLIYHJQECJFSZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 219.98619 Da
Monoisotopic Mass: 3.9
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]+	220.99347	140.2
[M+Na]+	242.97541	154.6
[M-H]-	218.97891	144.5
[M+NH4]+	238.02001	162.2
[M+K]+	258.94935	148.6
[M+H-H2O]+	202.98345	134.7
[M+HCOO]-	264.98439	154.4
[M+CH3COO]-	279.00004	154.9
[M+Na-2H]-	240.96086	147.3
[M]+	219.98564	146.7
[M]-	219.98674	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe