CID 79796

5719-46-0

Structural Information

Molecular Formula

C₇H₇ClN₂S

SMILES

CC1=NC2=C(CSC2)C(=N1)Cl

InChI

InChI=1S/C7H7ClN2S/c1-4-9-6-3-11-2-5(6)7(8)10-4/h2-3H2,1H3

InChIKey

RYAXUNIIQRQNMK-UHFFFAOYSA-N

Compound name

4-chloro-2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 186.00185 Da
Monoisotopic Mass: 1.6
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]+	187.00913	134.9
[M+Na]+	208.99107	148.9
[M+NH4]+	204.03567	145.3
[M+K]+	224.96501	141.1
[M-H]-	184.99457	137.1
[M+Na-2H]-	206.97652	140.6
[M]+	186.00130	138.3
[M]-	186.00240	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe