CID 94022

Coumarin 6h

Structural Information

Molecular Formula
C15H15NO2
SMILES
C1CC2=C3C(=C4C(=C2)C=CC(=O)O4)CCCN3C1
InChI
InChI=1S/C15H15NO2/c17-13-6-5-11-9-10-3-1-7-16-8-2-4-12(14(10)16)15(11)18-13/h5-6,9H,1-4,7-8H2
InChIKey
MZSOXGPKUOAXNY-UHFFFAOYSA-N
Compound name
3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

346
Patents

241.11028 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.117556 150.0
[M+Na]+ 264.099498 157.7
[M-H]- 240.103004 154.2
[M+NH4]+ 259.144103 168.0
[M+K]+ 280.073438 154.2
[M+H-H2O]+ 224.107540 141.5
[M+HCOO]- 286.108481 164.4
[M+CH3COO]- 300.124131 161.6
[M+Na-2H]- 262.084946 159.0
[M]+ 241.10973142 148.5
[M]- 241.11082858 148.5
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