CID 254621

Nsc79081

Structural Information

Molecular Formula
C13H13N5O
SMILES
C1C2=C(C(=O)N1CC3=CC=CC=C3)N=C(N=C2N)N
InChI
InChI=1S/C13H13N5O/c14-11-9-7-18(6-8-4-2-1-3-5-8)12(19)10(9)16-13(15)17-11/h1-5H,6-7H2,(H4,14,15,16,17)
InChIKey
XHVHQBJPFWJEJB-UHFFFAOYSA-N
Compound name
2,4-diamino-6-benzyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.11201 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.11929 157.3
[M+Na]+ 278.10123 167.0
[M-H]- 254.10473 161.0
[M+NH4]+ 273.14583 172.3
[M+K]+ 294.07517 161.5
[M+H-H2O]+ 238.10927 148.1
[M+HCOO]- 300.11021 178.5
[M+CH3COO]- 314.12586 168.8
[M+Na-2H]- 276.08668 161.5
[M]+ 255.11146 154.9
[M]- 255.11256 154.9
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.