CID 385448

Nsc676686

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
C1=CC=C(C=C1)COCN2C(=O)C3=C(C=CS3)NC2=O
InChI
InChI=1S/C14H12N2O3S/c17-13-12-11(6-7-20-12)15-14(18)16(13)9-19-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,15,18)
InChIKey
UDLIXGWMJJUFQK-UHFFFAOYSA-N
Compound name
3-(phenylmethoxymethyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05685 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 161.3
[M+Na]+ 311.04607 173.4
[M-H]- 287.04957 166.5
[M+NH4]+ 306.09067 177.4
[M+K]+ 327.02001 167.4
[M+H-H2O]+ 271.05411 154.0
[M+HCOO]- 333.05505 179.7
[M+CH3COO]- 347.07070 174.0
[M+Na-2H]- 309.03152 165.3
[M]+ 288.05630 167.1
[M]- 288.05740 167.1
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.