CID 3302616

Akos024342987

Structural Information

Molecular Formula
C14H14N2O4S
SMILES
CCOC(=O)C1=CNC(=S)NC1C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C14H14N2O4S/c1-2-18-13(17)9-6-15-14(21)16-12(9)8-3-4-10-11(5-8)20-7-19-10/h3-6,12H,2,7H2,1H3,(H2,15,16,21)
InChIKey
BCWUHQKHKURBFS-UHFFFAOYSA-N
Compound name
ethyl 4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0674 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07468 167.9
[M+Na]+ 329.05662 175.4
[M-H]- 305.06012 171.5
[M+NH4]+ 324.10122 179.5
[M+K]+ 345.03056 172.5
[M+H-H2O]+ 289.06466 161.4
[M+HCOO]- 351.06560 176.8
[M+CH3COO]- 365.08125 177.8
[M+Na-2H]- 327.04207 168.2
[M]+ 306.06685 168.3
[M]- 306.06795 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.