CID 89487335

1429639-81-5

Structural Information

Molecular Formula

C₇H₆Cl₂N₂S

SMILES

CC1C2=C(CS1)C(=NC(=N2)Cl)Cl

InChI

InChI=1S/C7H6Cl2N2S/c1-3-5-4(2-12-3)6(8)11-7(9)10-5/h3H,2H2,1H3

InChIKey

CELWEVMHFJQSAE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 219.96288 Da
Monoisotopic Mass: 2.6
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]+	220.97016	140.7
[M+Na]+	242.95210	153.4
[M-H]-	218.95560	142.9
[M+NH4]+	237.99670	162.0
[M+K]+	258.92604	148.2
[M+H-H2O]+	202.96014	136.1
[M+HCOO]-	264.96108	147.6
[M+CH3COO]-	278.97673	154.1
[M+Na-2H]-	240.93755	142.6
[M]+	219.96233	145.0
[M]-	219.96343	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe