CID 2113474

743445-03-6

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₂S

SMILES

CC(=O)CN1C(=NC2=C(C1=O)C3=C(S2)CCCC3)CCl

InChI

InChI=1S/C14H15ClN2O2S/c1-8(18)7-17-11(6-15)16-13-12(14(17)19)9-4-2-3-5-10(9)20-13/h2-7H2,1H3

InChIKey

IBDXLMKQAFNDIH-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.0543 Da
Monoisotopic Mass: 2.5
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]+	311.061576	167.0
[M+Na]+	333.043518	178.6
[M-H]-	309.047024	170.4
[M+NH4]+	328.088123	185.1
[M+K]+	349.017458	172.6
[M+H-H2O]+	293.051560	161.2
[M+HCOO]-	355.052501	176.4
[M+CH3COO]-	369.068151	178.8
[M+Na-2H]-	331.028966	168.0
[M]+	310.05375142	173.5
[M]-	310.05484858	173.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.