CID 612016

Smr000036766

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC1=NC2=C(O1)CCC3=CC=CC=C3C2O
InChI
InChI=1S/C13H13NO2/c1-8-14-12-11(16-8)7-6-9-4-2-3-5-10(9)13(12)15/h2-5,13,15H,6-7H2,1H3
InChIKey
TXKVXQAFACOKFT-UHFFFAOYSA-N
Compound name
5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

17
Patents

215.09464 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 143.5
[M+Na]+ 238.083858 152.2
[M-H]- 214.087364 149.0
[M+NH4]+ 233.128463 162.2
[M+K]+ 254.057798 152.6
[M+H-H2O]+ 198.091900 138.8
[M+HCOO]- 260.092841 162.1
[M+CH3COO]- 274.108491 156.5
[M+Na-2H]- 236.069306 150.0
[M]+ 215.09409142 142.1
[M]- 215.09518858 142.1
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