CID 3087469

114685-14-2

Structural Information

Molecular Formula
C17H18N4O
SMILES
CC1=NC2=C(C(=N1)N3CCOCC3)NC(=C2)C4=CC=CC=C4
InChI
InChI=1S/C17H18N4O/c1-12-18-15-11-14(13-5-3-2-4-6-13)20-16(15)17(19-12)21-7-9-22-10-8-21/h2-6,11,20H,7-10H2,1H3
InChIKey
NKXMCMLNRMDHQV-UHFFFAOYSA-N
Compound name
4-(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

294.14807 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.155346 169.7
[M+Na]+ 317.137288 178.1
[M-H]- 293.140794 174.3
[M+NH4]+ 312.181893 179.9
[M+K]+ 333.111228 172.2
[M+H-H2O]+ 277.145330 158.4
[M+HCOO]- 339.146271 184.2
[M+CH3COO]- 353.161921 179.5
[M+Na-2H]- 315.122736 173.8
[M]+ 294.14752142 167.1
[M]- 294.14861858 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe