CID 135741648

1709905-39-4

Structural Information

Molecular Formula
C8H6BrN3OS
SMILES
CSC1=NC2=C(C=NC=C2C(=O)N1)Br
InChI
InChI=1S/C8H6BrN3OS/c1-14-8-11-6-4(7(13)12-8)2-10-3-5(6)9/h2-3H,1H3,(H,11,12,13)
InChIKey
STUVZQRVMLUERX-UHFFFAOYSA-N
Compound name
8-bromo-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.9415 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.94878 135.7
[M+Na]+ 293.93072 151.0
[M-H]- 269.93422 139.0
[M+NH4]+ 288.97532 153.8
[M+K]+ 309.90466 137.8
[M+H-H2O]+ 253.93876 135.9
[M+HCOO]- 315.93970 148.8
[M+CH3COO]- 329.95535 150.6
[M+Na-2H]- 291.91617 144.1
[M]+ 270.94095 156.7
[M]- 270.94205 156.7
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.