CID 6449693

Hexanoic acid, 6-(5,6-dihydro-5-oxo-11h-pyrido(4,3-c)(1)benzazepin-11-ylidene)-, (e)-

Structural Information

Molecular Formula
C19H18N2O3
SMILES
C1=CC=C2C(=C1)/C(=C\CCCCC(=O)O)/C3=C(C=CN=C3)C(=O)N2
InChI
InChI=1S/C19H18N2O3/c22-18(23)9-3-1-2-6-13-14-7-4-5-8-17(14)21-19(24)15-10-11-20-12-16(13)15/h4-8,10-12H,1-3,9H2,(H,21,24)(H,22,23)/b13-6+
InChIKey
OILSYRPXFDCZSX-AWNIVKPZSA-N
Compound name
(6E)-6-(5-oxo-6H-pyrido[4,3-c][1]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 174.4
[M+Na]+ 345.12096 180.7
[M-H]- 321.12446 175.6
[M+NH4]+ 340.16556 186.0
[M+K]+ 361.09490 178.6
[M+H-H2O]+ 305.12900 167.0
[M+HCOO]- 367.12994 188.2
[M+CH3COO]- 381.14559 205.2
[M+Na-2H]- 343.10641 178.4
[M]+ 322.13119 171.1
[M]- 322.13229 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