CID 4095239

380191-48-0

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₃S

SMILES

CC1CCC2=C(C1)SC3=C2C(=O)NC(=N3)CCC(=O)O

InChI

InChI=1S/C14H16N2O3S/c1-7-2-3-8-9(6-7)20-14-12(8)13(19)15-10(16-14)4-5-11(17)18/h7H,2-6H2,1H3,(H,17,18)(H,15,16,19)

InChIKey

VDFFHFONVBJIEH-UHFFFAOYSA-N

Compound name

3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.08817 Da
Monoisotopic Mass: 1.8
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]+	293.095446	163.8
[M+Na]+	315.077388	173.6
[M-H]-	291.080894	164.5
[M+NH4]+	310.121993	180.2
[M+K]+	331.051328	167.9
[M+H-H2O]+	275.085430	158.0
[M+HCOO]-	337.086371	175.0
[M+CH3COO]-	351.102021	174.5
[M+Na-2H]-	313.062836	164.8
[M]+	292.08762142	166.3
[M]-	292.08871858	166.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.