CID 6449692

6-(5-(1-propenyl)-11h-benzo(5,6)cyclohepta(1,2-c)pyridin-11-ylidene)hexanoic acid

Structural Information

Molecular Formula
C23H23NO2
SMILES
C/C=C/C1=CC2=CC=CC=C2/C(=C\CCCCC(=O)O)/C3=C1C=CN=C3
InChI
InChI=1S/C23H23NO2/c1-2-8-17-15-18-9-6-7-10-19(18)21(11-4-3-5-12-23(25)26)22-16-24-14-13-20(17)22/h2,6-11,13-16H,3-5,12H2,1H3,(H,25,26)/b8-2+,21-11+
InChIKey
QIOHYRIBSZXBHF-BZEAQPNJSA-N
Compound name
(6E)-6-[9-[(E)-prop-1-enyl]-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-ylidene]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.17288 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.18016 182.8
[M+Na]+ 368.16210 194.7
[M+NH4]+ 363.20670 189.2
[M+K]+ 384.13604 187.1
[M-H]- 344.16560 184.6
[M+Na-2H]- 366.14755 187.3
[M]+ 345.17233 185.0
[M]- 345.17343 185.0
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.