CID 6449701

127654-09-5

Structural Information

Molecular Formula
C19H20N2O2
SMILES
C1C2=C(C=NC=C2)/C(=C/CCCCC(=O)O)/C3=CC=CC=C3N1
InChI
InChI=1S/C19H20N2O2/c22-19(23)9-3-1-2-6-15-16-7-4-5-8-18(16)21-12-14-10-11-20-13-17(14)15/h4-8,10-11,13,21H,1-3,9,12H2,(H,22,23)/b15-6+
InChIKey
AELBTDZRKWTPMJ-GIDUJCDVSA-N
Compound name
(6E)-6-(5,6-dihydropyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.15247 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.159746 172.1
[M+Na]+ 331.141688 177.3
[M-H]- 307.145194 172.8
[M+NH4]+ 326.186293 184.1
[M+K]+ 347.115628 174.8
[M+H-H2O]+ 291.149730 164.5
[M+HCOO]- 353.150671 185.5
[M+CH3COO]- 367.166321 180.4
[M+Na-2H]- 329.127136 176.7
[M]+ 308.15192142 167.6
[M]- 308.15301858 167.6
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