CID 72655

Coumarin 334

Structural Information

Molecular Formula
C17H17NO3
SMILES
CC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3
InChI
InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3
InChIKey
JBPCDMSEJVCNGV-UHFFFAOYSA-N
Compound name
5-acetyl-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

3
References

1949
Patents

283.12085 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12813 162.0
[M+Na]+ 306.11007 169.4
[M-H]- 282.11357 166.1
[M+NH4]+ 301.15467 178.2
[M+K]+ 322.08401 166.2
[M+H-H2O]+ 266.11811 153.4
[M+HCOO]- 328.11905 174.8
[M+CH3COO]- 342.13470 172.7
[M+Na-2H]- 304.09552 168.1
[M]+ 283.12030 161.6
[M]- 283.12140 161.6
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