CID 135434764

Schembl13647170

Structural Information

Molecular Formula
C20H14N2O4S
SMILES
C1=CC=C2C(=C1)C=CC=C2COC(=O)C3=C(C(=O)NC(=N3)C4=CC=CS4)O
InChI
InChI=1S/C20H14N2O4S/c23-17-16(21-18(22-19(17)24)15-9-4-10-27-15)20(25)26-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10,23H,11H2,(H,21,22,24)
InChIKey
MYGPZISHUTXRRE-UHFFFAOYSA-N
Compound name
naphthalen-1-ylmethyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

378.0674 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07468 186.0
[M+Na]+ 401.05662 196.3
[M-H]- 377.06012 192.9
[M+NH4]+ 396.10122 197.0
[M+K]+ 417.03056 189.2
[M+H-H2O]+ 361.06466 177.5
[M+HCOO]- 423.06560 201.3
[M+CH3COO]- 437.08125 196.2
[M+Na-2H]- 399.04207 187.7
[M]+ 378.06685 190.4
[M]- 378.06795 190.4
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

patents stripe