CID 6449707

Hexanoic acid, 6-(10,11-dihydro-11-(methylthio)-5h-pyrido(3,4-c)(1)benzazepin-5-ylidene)-

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]+ 355.147476 182.9
[M+Na]+ 377.129418 188.0
[M-H]- 353.132924 183.4
[M+NH4]+ 372.174023 193.8
[M+K]+ 393.103358 185.3
[M+H-H2O]+ 337.137460 175.8
[M+HCOO]- 399.138401 191.1
[M+CH3COO]- 413.154051 190.3
[M+Na-2H]- 375.114866 183.9
[M]+ 354.13965142 181.2
[M]- 354.14074858 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.