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 182.9
[M+Na]+ 377.12942 188.0
[M-H]- 353.13292 183.4
[M+NH4]+ 372.17402 193.8
[M+K]+ 393.10336 185.3
[M+H-H2O]+ 337.13746 175.8
[M+HCOO]- 399.13840 191.1
[M+CH3COO]- 413.15405 190.3
[M+Na-2H]- 375.11487 183.9
[M]+ 354.13965 181.2
[M]- 354.14075 181.2
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.