CID 6449692

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

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]+ 346.180156 183.5
[M+Na]+ 368.162098 189.5
[M-H]- 344.165604 186.9
[M+NH4]+ 363.206703 196.3
[M+K]+ 384.136038 186.6
[M+H-H2O]+ 328.170140 176.8
[M+HCOO]- 390.171081 199.8
[M+CH3COO]- 404.186731 213.1
[M+Na-2H]- 366.147546 186.5
[M]+ 345.17233142 182.5
[M]- 345.17342858 182.5
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.