CID 494921

Nsc637038

Structural Information

Molecular Formula
C13H15NO2
SMILES
C1CC2COC(=O)C3=CC=CC=C3CN2C1
InChI
InChI=1S/C13H15NO2/c15-13-12-6-2-1-4-10(12)8-14-7-3-5-11(14)9-16-13/h1-2,4,6,11H,3,5,7-9H2
InChIKey
BUNZKGKRHRMFEQ-UHFFFAOYSA-N
Compound name
9-oxa-3-azatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.11028 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 159.4
[M+Na]+ 240.099498 164.4
[M-H]- 216.103004 161.5
[M+NH4]+ 235.144103 168.2
[M+K]+ 256.073438 164.2
[M+H-H2O]+ 200.107540 155.3
[M+HCOO]- 262.108481 166.9
[M+CH3COO]- 276.124131 164.0
[M+Na-2H]- 238.084946 159.2
[M]+ 217.10973142 158.2
[M]- 217.11082858 158.2
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

No patent data available for this compound.