CID 113099

63149-33-7

Structural Information

Molecular Formula
C13H15NO2
SMILES
C1CC2=CC(=C(C3=C2N(C1)CCC3)O)C=O
InChI
InChI=1S/C13H15NO2/c15-8-10-7-9-3-1-5-14-6-2-4-11(12(9)14)13(10)16/h7-8,16H,1-6H2
InChIKey
NRZXBDYODHLZBF-UHFFFAOYSA-N
Compound name
6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

599
Patents

217.11028 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 147.3
[M+Na]+ 240.099498 154.1
[M-H]- 216.103004 148.6
[M+NH4]+ 235.144103 166.2
[M+K]+ 256.073438 150.1
[M+H-H2O]+ 200.107540 140.3
[M+HCOO]- 262.108481 162.2
[M+CH3COO]- 276.124131 158.5
[M+Na-2H]- 238.084946 153.6
[M]+ 217.10973142 144.2
[M]- 217.11082858 144.2
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