CID 108770

Coumarin 343

Structural Information

Molecular Formula
C16H15NO4
SMILES
C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1
InChI
InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)
InChIKey
KCDCNGXPPGQERR-UHFFFAOYSA-N
Compound name
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

2871
Patents

285.1001 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.107376 160.2
[M+Na]+ 308.089318 167.5
[M-H]- 284.092824 163.2
[M+NH4]+ 303.133923 175.6
[M+K]+ 324.063258 164.4
[M+H-H2O]+ 268.097360 152.0
[M+HCOO]- 330.098301 172.1
[M+CH3COO]- 344.113951 170.6
[M+Na-2H]- 306.074766 166.8
[M]+ 285.09955142 159.4
[M]- 285.10064858 159.4
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