CID 392196

Nsc692329

Structural Information

Molecular Formula
C19H19BrN6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3C=C(C(=O)N(C3=N2)CC4=CC=CC=C4)NCCBr
InChI
InChI=1S/C19H19BrN6O3/c1-23-15-14(17(28)24(2)19(23)29)25-11-13(21-9-8-20)16(27)26(18(25)22-15)10-12-6-4-3-5-7-12/h3-7,11,21H,8-10H2,1-2H3
InChIKey
IIBNACRVAGDDII-UHFFFAOYSA-N
Compound name
9-benzyl-7-(2-bromoethylamino)-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0702 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.07748 196.8
[M+Na]+ 481.05942 212.5
[M-H]- 457.06292 203.5
[M+NH4]+ 476.10402 207.2
[M+K]+ 497.03336 198.4
[M+H-H2O]+ 441.06746 192.8
[M+HCOO]- 503.06840 213.7
[M+CH3COO]- 517.08405 208.4
[M+Na-2H]- 479.04487 201.8
[M]+ 458.06965 221.8
[M]- 458.07075 221.8
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.