CID 6449702

5-(5-carboxypentylidene)-11-thiomethyl-5h-pyrido(3,4-c)(1)benzazepin

Structural Information

Molecular Formula
C20H20N2O2S
SMILES
CSC1=NC2=CC=CC=C2/C(=C\CCCCC(=O)O)/C3=C1C=NC=C3
InChI
InChI=1S/C20H20N2O2S/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/h5-9,11-13H,2-4,10H2,1H3,(H,23,24)/b14-7-
InChIKey
QKTCHWICXVEBCE-AUWJEWJLSA-N
Compound name
(6Z)-6-(5-methylsulfanylpyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.12454 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13182 182.7
[M+Na]+ 375.11376 189.3
[M-H]- 351.11726 185.0
[M+NH4]+ 370.15836 194.5
[M+K]+ 391.08770 187.2
[M+H-H2O]+ 335.12180 175.4
[M+HCOO]- 397.12274 193.7
[M+CH3COO]- 411.13839 191.2
[M+Na-2H]- 373.09921 184.9
[M]+ 352.12399 183.9
[M]- 352.12509 183.9
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

patents stripe