CID 6449707

5-(5-carboxypentylidene)-11-methylthio-5h-10,11-dihydropyrido(3,4-c)(1)benzazepin

Structural Information

Molecular Formula
C20H22N2O2S
SMILES
CSC1C2=C(C=CN=C2)/C(=C/CCCCC(=O)O)/C3=CC=CC=C3N1
InChI
InChI=1S/C20H22N2O2S/c1-25-20-17-13-21-12-11-15(17)14(7-3-2-4-10-19(23)24)16-8-5-6-9-18(16)22-20/h5-9,11-13,20,22H,2-4,10H2,1H3,(H,23,24)/b14-7-
InChIKey
IPKHPHCKLGJINB-AUWJEWJLSA-N
Compound name
(6Z)-6-(5-methylsulfanyl-5,6-dihydropyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1402 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14748 182.1
[M+Na]+ 377.12942 192.4
[M+NH4]+ 372.17402 188.3
[M+K]+ 393.10336 184.4
[M-H]- 353.13292 182.9
[M+Na-2H]- 375.11487 185.1
[M]+ 354.13965 184.2
[M]- 354.14075 184.2
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.