CID 9884685

Pi-103

Structural Information

Molecular Formula
C19H16N4O3
SMILES
C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O
InChI
InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
InChIKey
TUVCWJQQGGETHL-UHFFFAOYSA-N
Compound name
3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

204
References

861
Patents

348.12225 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12953 180.6
[M+Na]+ 371.11147 190.0
[M-H]- 347.11497 187.1
[M+NH4]+ 366.15607 187.9
[M+K]+ 387.08541 185.4
[M+H-H2O]+ 331.11951 168.9
[M+HCOO]- 393.12045 193.3
[M+CH3COO]- 407.13610 190.0
[M+Na-2H]- 369.09692 185.6
[M]+ 348.12170 181.0
[M]- 348.12280 181.0
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