CID 985648

313470-68-7

Structural Information

Molecular Formula
C18H21BrN4O2S
SMILES
CC(C)CCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H21BrN4O2S/c1-11(2)7-8-26-18-20-15-14(16(24)21-17(25)22(15)3)23(18)10-12-5-4-6-13(19)9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H,21,24,25)
InChIKey
VTMFJPSSWIOTJV-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.05685 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.06413 183.1
[M+Na]+ 459.04607 198.2
[M-H]- 435.04957 188.7
[M+NH4]+ 454.09067 195.6
[M+K]+ 475.02001 183.5
[M+H-H2O]+ 419.05411 181.9
[M+HCOO]- 481.05505 194.6
[M+CH3COO]- 495.07070 195.2
[M+Na-2H]- 457.03152 184.1
[M]+ 436.05630 208.5
[M]- 436.05740 208.5
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.