CID 6449703

127654-13-1

Structural Information

Molecular Formula
C19H18N2O3
SMILES
C1=CC=C2C(=C1)/C(=C/CCCCC(=O)O)/C3=C(C=NC=C3)C(=O)N2
InChI
InChI=1S/C19H18N2O3/c22-18(23)9-3-1-2-6-13-14-10-11-20-12-16(14)19(24)21-17-8-5-4-7-15(13)17/h4-8,10-12H,1-3,9H2,(H,21,24)(H,22,23)/b13-6+
InChIKey
RYECQOGZYCCCMF-AWNIVKPZSA-N
Compound name
(6E)-6-(5-oxo-6H-pyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

322.13174 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.139016 174.4
[M+Na]+ 345.120958 180.7
[M-H]- 321.124464 175.6
[M+NH4]+ 340.165563 186.0
[M+K]+ 361.094898 178.6
[M+H-H2O]+ 305.129000 167.0
[M+HCOO]- 367.129941 188.2
[M+CH3COO]- 381.145591 205.2
[M+Na-2H]- 343.106406 178.4
[M]+ 322.13119142 171.1
[M]- 322.13228858 171.1
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