CID 6449691

8-(5-(methylthio)-11h-pyrido(4,3-c)(1)benzazepin-11-ylidene)octanoic acid

Structural Information

Molecular Formula
C22H24N2O2S
SMILES
CSC1=NC2=CC=CC=C2/C(=C\CCCCCCC(=O)O)/C3=C1C=CN=C3
InChI
InChI=1S/C22H24N2O2S/c1-27-22-18-13-14-23-15-19(18)16(17-10-7-8-11-20(17)24-22)9-5-3-2-4-6-12-21(25)26/h7-11,13-15H,2-6,12H2,1H3,(H,25,26)/b16-9+
InChIKey
GCORVIACQCRZLM-CXUHLZMHSA-N
Compound name
(8E)-8-(5-methylsulfanylpyrido[4,3-c][1]benzazepin-11-ylidene)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.15585 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16313 190.1
[M+Na]+ 403.14507 201.3
[M+NH4]+ 398.18967 196.3
[M+K]+ 419.11901 192.4
[M-H]- 379.14857 191.4
[M+Na-2H]- 401.13052 193.9
[M]+ 380.15530 192.5
[M]- 380.15640 192.5
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.