CID 453338

133627-24-4

Structural Information

Molecular Formula
C15H14N4O2
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CO
InChI
InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)
InChIKey
SEBABOMFNCVZGF-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

8
Patents

282.11166 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.118936 173.7
[M+Na]+ 305.100878 183.9
[M-H]- 281.104384 176.2
[M+NH4]+ 300.145483 180.0
[M+K]+ 321.074818 180.1
[M+H-H2O]+ 265.108920 163.8
[M+HCOO]- 327.109861 186.9
[M+CH3COO]- 341.125511 182.1
[M+Na-2H]- 303.086326 178.7
[M]+ 282.11111142 171.7
[M]- 282.11220858 171.7
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