CID 3000754

Carbonic acid, ethyl 5-(6-hydroxy-2-mercapto-4-pyrimidylsulfamyl)-1-naphthyl ester

Structural Information

Molecular Formula
C17H15N3O6S2
SMILES
CCOC(=O)OC1=CC=CC2=C1C=CC=C2S(=O)(=O)NC3=CC(=O)NC(=S)N3
InChI
InChI=1S/C17H15N3O6S2/c1-2-25-17(22)26-12-7-3-6-11-10(12)5-4-8-13(11)28(23,24)20-14-9-15(21)19-16(27)18-14/h3-9H,2H2,1H3,(H3,18,19,20,21,27)
InChIKey
JLTORJJPQMDESV-UHFFFAOYSA-N
Compound name
ethyl [5-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)sulfamoyl]naphthalen-1-yl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.04022 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.04750 191.2
[M+Na]+ 444.02944 199.1
[M-H]- 420.03294 193.1
[M+NH4]+ 439.07404 198.2
[M+K]+ 460.00338 191.6
[M+H-H2O]+ 404.03748 183.4
[M+HCOO]- 466.03842 198.6
[M+CH3COO]- 480.05407 216.8
[M+Na-2H]- 442.01489 195.8
[M]+ 421.03967 194.8
[M]- 421.04077 194.8
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.