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]+ 309.123376 170.1
[M+Na]+ 331.105318 176.8
[M-H]- 307.108824 171.4
[M+NH4]+ 326.149923 182.2
[M+K]+ 347.079258 174.8
[M+H-H2O]+ 291.113360 162.8
[M+HCOO]- 353.114301 184.2
[M+CH3COO]- 367.129951 179.1
[M+Na-2H]- 329.090766 174.6
[M]+ 308.11555142 166.5
[M]- 308.11664858 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