CID 6449689

127653-90-1

Structural Information

Molecular Formula
C18H16N2O3
SMILES
C1=CC=C2C(=C1)/C(=C\CCCC(=O)O)/C3=C(C=CN=C3)C(=O)N2
InChI
InChI=1S/C18H16N2O3/c21-17(22)8-4-2-5-12-13-6-1-3-7-16(13)20-18(23)14-9-10-19-11-15(12)14/h1,3,5-7,9-11H,2,4,8H2,(H,20,23)(H,21,22)/b12-5+
InChIKey
OHOKOCUYERJWFG-LFYBBSHMSA-N
Compound name
(5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.1161 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12338 170.1
[M+Na]+ 331.10532 176.8
[M-H]- 307.10882 171.4
[M+NH4]+ 326.14992 182.2
[M+K]+ 347.07926 174.8
[M+H-H2O]+ 291.11336 162.8
[M+HCOO]- 353.11430 184.2
[M+CH3COO]- 367.12995 179.1
[M+Na-2H]- 329.09077 174.6
[M]+ 308.11555 166.5
[M]- 308.11665 166.5
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