CID 2736132

386704-11-6

Structural Information

Molecular Formula
C13H13NO2
SMILES
C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3)CO
InChI
InChI=1S/C13H13NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7,15H,2,5-6,8H2
InChIKey
IEMXDQUCFFPIEV-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

215.09464 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 145.0
[M+Na]+ 238.083858 153.9
[M-H]- 214.087364 147.2
[M+NH4]+ 233.128463 164.2
[M+K]+ 254.057798 149.5
[M+H-H2O]+ 198.091900 138.0
[M+HCOO]- 260.092841 162.8
[M+CH3COO]- 274.108491 157.3
[M+Na-2H]- 236.069306 153.3
[M]+ 215.09409142 144.8
[M]- 215.09518858 144.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe