CID 100336

Coumarin 106

Structural Information

Molecular Formula
C18H19NO2
SMILES
C1CC2=C(C1)C(=O)OC3=C2C=C4CCCN5C4=C3CCC5
InChI
InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2
InChIKey
LLSRPENMALNOFW-UHFFFAOYSA-N
Compound name
3-oxa-16-azapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(20),2(10),5(9),11-tetraen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

879
Patents

281.14157 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.14885 160.7
[M+Na]+ 304.13079 168.0
[M-H]- 280.13429 165.5
[M+NH4]+ 299.17539 179.7
[M+K]+ 320.10473 163.3
[M+H-H2O]+ 264.13883 152.5
[M+HCOO]- 326.13977 172.9
[M+CH3COO]- 340.15542 171.4
[M+Na-2H]- 302.11624 165.7
[M]+ 281.14102 158.5
[M]- 281.14212 158.5
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