CID 3046186

Brn 0925901

Structural Information

Molecular Formula
C12H9BrN2O2S2
SMILES
CSC1=NC=C(C(=N1)C(=O)O)SC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H9BrN2O2S2/c1-18-12-14-6-9(10(15-12)11(16)17)19-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,16,17)
InChIKey
SKVSZJLUPZCHIL-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.9289 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.93618 147.6
[M+Na]+ 378.91812 160.8
[M-H]- 354.92162 153.6
[M+NH4]+ 373.96272 162.5
[M+K]+ 394.89206 146.3
[M+H-H2O]+ 338.92616 147.4
[M+HCOO]- 400.92710 156.4
[M+CH3COO]- 414.94275 203.5
[M+Na-2H]- 376.90357 151.7
[M]+ 355.92835 169.3
[M]- 355.92945 169.3
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.