CID 5009989

380574-40-3

Structural Information

Molecular Formula
C21H15NO4
SMILES
C1CC2=C(C3=CC=CC=C3N=C2C1=CC4=CC5=C(C=C4)OCO5)C(=O)O
InChI
InChI=1S/C21H15NO4/c23-21(24)19-14-3-1-2-4-16(14)22-20-13(6-7-15(19)20)9-12-5-8-17-18(10-12)26-11-25-17/h1-5,8-10H,6-7,11H2,(H,23,24)
InChIKey
FQUAQJOMDCUQHG-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1001 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10738 178.6
[M+Na]+ 368.08932 192.4
[M+NH4]+ 363.13392 186.9
[M+K]+ 384.06326 189.5
[M-H]- 344.09282 184.7
[M+Na-2H]- 366.07477 181.6
[M]+ 345.09955 182.3
[M]- 345.10065 182.3
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

No patent data available for this compound.