CID 71741586

1255099-52-5

Structural Information

Molecular Formula

C₈H₆ClN₃S

SMILES

CSC1=NC=C2C(=N1)C=CN=C2Cl

InChI

InChI=1S/C8H6ClN3S/c1-13-8-11-4-5-6(12-8)2-3-10-7(5)9/h2-4H,1H3

InChIKey

PLQLDJOSXAPLFB-UHFFFAOYSA-N

Compound name

5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 210.9971 Da
Monoisotopic Mass: 2.3
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]+	212.00438	140.5
[M+Na]+	233.98632	157.1
[M+NH4]+	229.03092	150.3
[M+K]+	249.96026	146.8
[M-H]-	209.98982	143.0
[M+Na-2H]-	231.97177	148.4
[M]+	210.99655	144.5
[M]-	210.99765	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe