CID 3109624

Ethyl 2-{[7-(3-bromobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl]sulfanyl}propanoate

Structural Information

Molecular Formula
C18H19BrN4O4S
SMILES
CCOC(=O)C(C)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H19BrN4O4S/c1-4-27-16(25)10(2)28-18-20-14-13(15(24)21-17(26)22(14)3)23(18)9-11-6-5-7-12(19)8-11/h5-8,10H,4,9H2,1-3H3,(H,21,24,26)
InChIKey
HDPLVQCEUDKYAM-UHFFFAOYSA-N
Compound name
ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

466.03104 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.03832 186.7
[M+Na]+ 489.02026 200.8
[M-H]- 465.02376 192.4
[M+NH4]+ 484.06486 197.5
[M+K]+ 504.99420 187.5
[M+H-H2O]+ 449.02830 185.4
[M+HCOO]- 511.02924 197.7
[M+CH3COO]- 525.04489 225.0
[M+Na-2H]- 487.00571 187.3
[M]+ 466.03049 213.3
[M]- 466.03159 213.3
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

patents stripe