CID 1387152

476482-01-6

Structural Information

Molecular Formula
C16H14BrN5O2S2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C16H14BrN5O2S2/c1-20-12-11(13(23)21(2)16(20)24)22(14(17)19-12)7-8-25-15-18-9-5-3-4-6-10(9)26-15/h3-6H,7-8H2,1-2H3
InChIKey
ZFSUVSHTEIIOHK-UHFFFAOYSA-N
Compound name
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.97723 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.98451 175.0
[M+Na]+ 473.96645 195.7
[M-H]- 449.96995 183.4
[M+NH4]+ 469.01105 190.4
[M+K]+ 489.94039 181.7
[M+H-H2O]+ 433.97449 177.0
[M+HCOO]- 495.97543 186.4
[M+CH3COO]- 509.99108 189.6
[M+Na-2H]- 471.95190 177.5
[M]+ 450.97668 204.8
[M]- 450.97778 204.8
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.