CID 2402141

88203-19-4

Structural Information

Molecular Formula

C₉H₈Cl₂N₂S

SMILES

CC1=C(SC2=C1C(=NC(=N2)CCl)Cl)C

InChI

InChI=1S/C9H8Cl2N2S/c1-4-5(2)14-9-7(4)8(11)12-6(3-10)13-9/h3H2,1-2H3

InChIKey

OHVYKBHIJQAUSD-UHFFFAOYSA-N

Compound name

4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.97853 Da
Monoisotopic Mass: 3.7
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]+	246.98581	146.8
[M+Na]+	268.96775	161.5
[M-H]-	244.97125	149.8
[M+NH4]+	264.01235	167.5
[M+K]+	284.94169	155.3
[M+H-H2O]+	228.97579	142.1
[M+HCOO]-	290.97673	155.8
[M+CH3COO]-	304.99238	160.7
[M+Na-2H]-	266.95320	148.9
[M]+	245.97798	155.0
[M]-	245.97908	155.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.