CID 812443

42062-91-9

Structural Information

Molecular Formula

C₁₃H₁₄N₂OS₂

SMILES

C=CCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3

InChI

InChI=1S/C13H14N2OS2/c1-2-7-15-12(16)10-8-5-3-4-6-9(8)18-11(10)14-13(15)17/h2H,1,3-7H2,(H,14,17)

InChIKey

ZDHGJHRONIXYAM-UHFFFAOYSA-N

Compound name

3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 278.05475 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]+	279.06203	157.2
[M+Na]+	301.04397	169.5
[M-H]-	277.04747	159.1
[M+NH4]+	296.08857	175.7
[M+K]+	317.01791	161.5
[M+H-H2O]+	261.05201	152.4
[M+HCOO]-	323.05295	165.9
[M+CH3COO]-	337.06860	168.8
[M+Na-2H]-	299.02942	158.2
[M]+	278.05420	159.6
[M]-	278.05530	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe