CID 6449698

Hexanoic acid, 6-(6-methoxy-11h-pyrido(4,3-c)(2)benzazepin-11-ylidene)-, (e)-

Structural Information

Molecular Formula
C20H20N2O3
SMILES
COC1=NC2=C(C=NC=C2)/C(=C/CCCCC(=O)O)/C3=CC=CC=C31
InChI
InChI=1S/C20H20N2O3/c1-25-20-16-9-6-5-8-14(16)15(7-3-2-4-10-19(23)24)17-13-21-12-11-18(17)22-20/h5-9,11-13H,2-4,10H2,1H3,(H,23,24)/b15-7+
InChIKey
NNJWBTXUDRAEII-VIZOYTHASA-N
Compound name
(6E)-6-(6-methoxypyrido[4,3-c][2]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

336.1474 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.154676 178.9
[M+Na]+ 359.136618 185.9
[M-H]- 335.140124 181.6
[M+NH4]+ 354.181223 190.8
[M+K]+ 375.110558 184.7
[M+H-H2O]+ 319.144660 171.0
[M+HCOO]- 381.145601 195.0
[M+CH3COO]- 395.161251 209.9
[M+Na-2H]- 357.122066 183.7
[M]+ 336.14685142 179.5
[M]- 336.14794858 179.5
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

patents stripe