CID 6449700

11h-pyrido(4,3-c)(2)benzazepine, hexanoic acid deriv.

Structural Information

Molecular Formula
C19H18N2O3
SMILES
C1=CC=C2C(=C1)/C(=C/CCCCC(=O)O)/C3=C(C=CN=C3)NC2=O
InChI
InChI=1S/C19H18N2O3/c22-18(23)9-3-1-2-6-14-13-7-4-5-8-15(13)19(24)21-17-10-11-20-12-16(14)17/h4-8,10-12H,1-3,9H2,(H,21,24)(H,22,23)/b14-6-
InChIKey
PBJOBCXETADEQR-NSIKDUERSA-N
Compound name
(6Z)-6-(6-oxo-5H-pyrido[4,3-c][2]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

322.13174 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13902 174.0
[M+Na]+ 345.12096 184.6
[M+NH4]+ 340.16556 179.3
[M+K]+ 361.09490 179.2
[M-H]- 321.12446 174.0
[M+Na-2H]- 343.10641 177.2
[M]+ 322.13119 175.3
[M]- 322.13229 175.3
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