CID 2759834

832113-96-9

Structural Information

Molecular Formula

C₉H₇ClN₂O₂S

SMILES

CC1=C(SC2=C1C(=NC=N2)Cl)C(=O)OC

InChI

InChI=1S/C9H7ClN2O2S/c1-4-5-7(10)11-3-12-8(5)15-6(4)9(13)14-2/h3H,1-2H3

InChIKey

CUNUJTDTFOTOJA-UHFFFAOYSA-N

Compound name

methyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 241.99167 Da
Monoisotopic Mass: 3.1
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]+	242.99895	146.4
[M+Na]+	264.98089	159.9
[M-H]-	240.98439	150.1
[M+NH4]+	260.02549	166.5
[M+K]+	280.95483	155.7
[M+H-H2O]+	224.98893	141.1
[M+HCOO]-	286.98987	160.3
[M+CH3COO]-	301.00552	188.2
[M+Na-2H]-	262.96634	149.3
[M]+	241.99112	155.2
[M]-	241.99222	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe