CID 3001838

Nsc371068

Structural Information

Molecular Formula
C16H14N2O7S
SMILES
COC1=C(C=CC(=C1)C(=O)C2=C(NC(=S)N=C2C(=O)OC)C(=O)OC)O
InChI
InChI=1S/C16H14N2O7S/c1-23-9-6-7(4-5-8(9)19)13(20)10-11(14(21)24-2)17-16(26)18-12(10)15(22)25-3/h4-6,19H,1-3H3,(H,17,18,26)
InChIKey
IYBRJFDQVSPWIG-UHFFFAOYSA-N
Compound name
dimethyl 5-(4-hydroxy-3-methoxybenzoyl)-2-sulfanylidene-1H-pyrimidine-4,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.0522 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05948 180.9
[M+Na]+ 401.04142 188.9
[M-H]- 377.04492 183.3
[M+NH4]+ 396.08602 189.0
[M+K]+ 417.01536 185.4
[M+H-H2O]+ 361.04946 172.6
[M+HCOO]- 423.05040 192.8
[M+CH3COO]- 437.06605 211.9
[M+Na-2H]- 399.02687 178.7
[M]+ 378.05165 187.3
[M]- 378.05275 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.