CID 3087465

114685-09-5

Structural Information

Molecular Formula
C20H18N4O
SMILES
CC1=NC2=C(C(=N1)NC3=CC=C(C=C3)OC)NC(=C2)C4=CC=CC=C4
InChI
InChI=1S/C20H18N4O/c1-13-21-18-12-17(14-6-4-3-5-7-14)24-19(18)20(22-13)23-15-8-10-16(25-2)11-9-15/h3-12,24H,1-2H3,(H,21,22,23)
InChIKey
XYGYZKHRAXHVKB-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.14807 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.155346 178.0
[M+Na]+ 353.137288 187.8
[M-H]- 329.140794 184.5
[M+NH4]+ 348.181893 189.5
[M+K]+ 369.111228 180.1
[M+H-H2O]+ 313.145330 167.2
[M+HCOO]- 375.146271 199.1
[M+CH3COO]- 389.161921 188.6
[M+Na-2H]- 351.122736 183.7
[M]+ 330.14752142 179.4
[M]- 330.14861858 179.4
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.