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 162.7
[M+Na]+ 376.99297 173.4
[M-H]- 352.99647 166.9
[M+NH4]+ 372.03757 176.7
[M+K]+ 392.96691 158.9
[M+H-H2O]+ 337.00101 161.9
[M+HCOO]- 399.00195 171.8
[M+CH3COO]- 413.01760 203.2
[M+Na-2H]- 374.97842 163.6
[M]+ 354.00320 179.8
[M]- 354.00430 179.8
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.