CID 2472109

851471-44-8

Structural Information

Molecular Formula
C21H22N8O3S
SMILES
CC1=CC(=NC2=NC(=NN12)SCC(=O)N(C)C3=C(N(C(=O)NC3=O)CC4=CC=CC=C4)N)C
InChI
InChI=1S/C21H22N8O3S/c1-12-9-13(2)29-19(23-12)25-20(26-29)33-11-15(30)27(3)16-17(22)28(21(32)24-18(16)31)10-14-7-5-4-6-8-14/h4-9H,10-11,22H2,1-3H3,(H,24,31,32)
InChIKey
JHYOSGNTLVJJKT-UHFFFAOYSA-N
Compound name
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

466.15356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.16084 211.7
[M+Na]+ 489.14278 223.0
[M-H]- 465.14628 216.8
[M+NH4]+ 484.18738 214.9
[M+K]+ 505.11672 214.8
[M+H-H2O]+ 449.15082 201.2
[M+HCOO]- 511.15176 224.3
[M+CH3COO]- 525.16741 219.2
[M+Na-2H]- 487.12823 211.5
[M]+ 466.15301 218.0
[M]- 466.15411 218.0
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.