CID 86776457

380574-40-3

Structural Information

Molecular Formula
C21H15NO4
SMILES
C\1CC2=C(C3=CC=CC=C3N=C2/C1=C\C4=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)/b13-9-
InChIKey
FQUAQJOMDCUQHG-LCYFTJDESA-N
Compound name
(3Z)-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 177.8
[M+Na]+ 368.08932 186.3
[M-H]- 344.09282 186.3
[M+NH4]+ 363.13392 192.6
[M+K]+ 384.06326 182.6
[M+H-H2O]+ 328.09736 171.3
[M+HCOO]- 390.09830 193.0
[M+CH3COO]- 404.11395 188.7
[M+Na-2H]- 366.07477 179.5
[M]+ 345.09955 179.4
[M]- 345.10065 179.4
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.