CID 2787686

294854-53-8

Structural Information

Molecular Formula
C14H15BrN2O2S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)Br)C
InChI
InChI=1S/C14H15BrN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-5-4-6-10(15)7-9/h4-7,12H,3H2,1-2H3,(H2,16,17,20)
InChIKey
REPDOYBEWNSOAO-UHFFFAOYSA-N
Compound name
ethyl 4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.00375 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.01103 161.3
[M+Na]+ 376.99297 164.1
[M+NH4]+ 372.03757 164.5
[M+K]+ 392.96691 163.1
[M-H]- 352.99647 161.4
[M+Na-2H]- 374.97842 163.5
[M]+ 354.00320 160.8
[M]- 354.00430 160.8
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.