CID 2748280

123629-45-8

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC=CO2)C
InChI
InChI=1S/C12H14N2O3S/c1-3-16-11(15)9-7(2)13-12(18)14-10(9)8-5-4-6-17-8/h4-6,10H,3H2,1-2H3,(H2,13,14,18)
InChIKey
ZMMCCRDZRJWDQX-UHFFFAOYSA-N
Compound name
ethyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

266.0725 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07978 159.9
[M+Na]+ 289.06172 167.8
[M-H]- 265.06522 162.3
[M+NH4]+ 284.10632 173.7
[M+K]+ 305.03566 164.0
[M+H-H2O]+ 249.06976 153.3
[M+HCOO]- 311.07070 171.5
[M+CH3COO]- 325.08635 189.1
[M+Na-2H]- 287.04717 158.1
[M]+ 266.07195 159.9
[M]- 266.07305 159.9
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

patents stripe