CID 100294

6h-pyrrolo(3,4-d)pyrimidine, 2,5-dimethyl-4,7-diphenyl-

Structural Information

Molecular Formula
C20H17N3
SMILES
CC1=C2C(=C(N1)C3=CC=CC=C3)N=C(N=C2C4=CC=CC=C4)C
InChI
InChI=1S/C20H17N3/c1-13-17-18(15-9-5-3-6-10-15)22-14(2)23-20(17)19(21-13)16-11-7-4-8-12-16/h3-12,21H,1-2H3
InChIKey
DKXOFAXYUKRERR-UHFFFAOYSA-N
Compound name
2,5-dimethyl-4,7-diphenyl-6H-pyrrolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

299.14224 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14952 172.4
[M+Na]+ 322.13146 183.4
[M-H]- 298.13496 178.8
[M+NH4]+ 317.17606 185.7
[M+K]+ 338.10540 174.9
[M+H-H2O]+ 282.13950 162.0
[M+HCOO]- 344.14044 192.3
[M+CH3COO]- 358.15609 183.7
[M+Na-2H]- 320.11691 177.1
[M]+ 299.14169 173.0
[M]- 299.14279 173.0
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

patents stripe