CID 1409614

476482-65-2

Structural Information

Molecular Formula
C15H12BrN5O2S2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C15H12BrN5O2S2/c1-20-11-10(12(22)19-14(20)23)21(13(16)18-11)6-7-24-15-17-8-4-2-3-5-9(8)25-15/h2-5H,6-7H2,1H3,(H,19,22,23)
InChIKey
CLOUHBWZPVLQHT-UHFFFAOYSA-N
Compound name
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.96158 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.96886 169.7
[M+Na]+ 459.95080 189.8
[M-H]- 435.95430 176.8
[M+NH4]+ 454.99540 184.8
[M+K]+ 475.92474 175.3
[M+H-H2O]+ 419.95884 172.1
[M+HCOO]- 481.95978 180.3
[M+CH3COO]- 495.97543 184.0
[M+Na-2H]- 457.93625 173.2
[M]+ 436.96103 197.5
[M]- 436.96213 197.5
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.