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

literature stripe

Patent stripe

patents stripe