CID 703281

357618-26-9

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂S

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC(=CC=C4)O

InChI

InChI=1S/C16H14N2O2S/c19-10-5-3-4-9(8-10)14-17-15(20)13-11-6-1-2-7-12(11)21-16(13)18-14/h3-5,8,19H,1-2,6-7H2,(H,17,18,20)

InChIKey

YEBWEMIJOWUBEM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 298.0776 Da
Monoisotopic Mass: 3.2
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]+	299.084876	164.3
[M+Na]+	321.066818	175.3
[M-H]-	297.070324	168.5
[M+NH4]+	316.111423	180.4
[M+K]+	337.040758	168.0
[M+H-H2O]+	281.074860	157.5
[M+HCOO]-	343.075801	177.2
[M+CH3COO]-	357.091451	175.5
[M+Na-2H]-	319.052266	167.6
[M]+	298.07705142	165.0
[M]-	298.07814858	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe