CID 662936

575468-07-4

Structural Information

Molecular Formula
C16H15BrN8O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NN=NN3C4=CC=CC=C4
InChI
InChI=1S/C16H15BrN8O2S/c1-22-12-11(13(26)23(2)16(22)27)24(14(17)18-12)8-9-28-15-19-20-21-25(15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKey
CXFCEZMOUCJHSN-UHFFFAOYSA-N
Compound name
8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

462.02222 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.02950 183.5
[M+Na]+ 485.01144 202.2
[M-H]- 461.01494 190.6
[M+NH4]+ 480.05604 192.6
[M+K]+ 500.98538 188.2
[M+H-H2O]+ 445.01948 182.5
[M+HCOO]- 507.02042 195.7
[M+CH3COO]- 521.03607 196.0
[M+Na-2H]- 482.99689 184.6
[M]+ 462.02167 210.4
[M]- 462.02277 210.4
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.