CID 663033

476482-48-1

Structural Information

Molecular Formula
C11H11BrN6O2S2
SMILES
CC1=NN=C(S1)SCCN2C3=C(N=C2Br)N(C(=O)NC3=O)C
InChI
InChI=1S/C11H11BrN6O2S2/c1-5-15-16-11(22-5)21-4-3-18-6-7(13-9(18)12)17(2)10(20)14-8(6)19/h3-4H2,1-2H3,(H,14,19,20)
InChIKey
AOWPQVXTYUZVHD-UHFFFAOYSA-N
Compound name
8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

401.95682 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.96410 157.9
[M+Na]+ 424.94604 177.7
[M-H]- 400.94954 163.1
[M+NH4]+ 419.99064 172.3
[M+K]+ 440.91998 163.5
[M+H-H2O]+ 384.95408 159.9
[M+HCOO]- 446.95502 167.3
[M+CH3COO]- 460.97067 172.2
[M+Na-2H]- 422.93149 159.3
[M]+ 401.95627 184.3
[M]- 401.95737 184.3
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.