CID 45050971

853313-90-3

Structural Information

Molecular Formula
C17H15BrN2O3S
SMILES
CC1=C(C(NC(=S)N1)C2=CC=C(O2)C3=CC=CC=C3Br)C(=O)OC
InChI
InChI=1S/C17H15BrN2O3S/c1-9-14(16(21)22-2)15(20-17(24)19-9)13-8-7-12(23-13)10-5-3-4-6-11(10)18/h3-8,15H,1-2H3,(H2,19,20,24)
InChIKey
LVIOGMKKKFHDJL-UHFFFAOYSA-N
Compound name
methyl 4-[5-(2-bromophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.9987 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.00598 179.0
[M+Na]+ 428.98792 190.5
[M-H]- 404.99142 187.5
[M+NH4]+ 424.03252 191.4
[M+K]+ 444.96186 177.6
[M+H-H2O]+ 388.99596 178.4
[M+HCOO]- 450.99690 188.9
[M+CH3COO]- 465.01255 190.7
[M+Na-2H]- 426.97337 177.9
[M]+ 405.99815 197.9
[M]- 405.99925 197.9
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.