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]+ 300.149516 172.4
[M+Na]+ 322.131458 183.4
[M-H]- 298.134964 178.8
[M+NH4]+ 317.176063 185.7
[M+K]+ 338.105398 174.9
[M+H-H2O]+ 282.139500 162.0
[M+HCOO]- 344.140441 192.3
[M+CH3COO]- 358.156091 183.7
[M+Na-2H]- 320.116906 177.1
[M]+ 299.14169142 173.0
[M]- 299.14278858 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