CID 6449686

9-bromo-11-(5-carboxypentylidene)-5,11-dihydropyrido(4,3-c)(1)benzazepin-5(6h)-one

Structural Information

Molecular Formula
C19H17BrN2O3
SMILES
C1=CC2=C(C=C1Br)/C(=C\CCCCC(=O)O)/C3=C(C=CN=C3)C(=O)N2
InChI
InChI=1S/C19H17BrN2O3/c20-12-6-7-17-15(10-12)13(4-2-1-3-5-18(23)24)16-11-21-9-8-14(16)19(25)22-17/h4,6-11H,1-3,5H2,(H,22,25)(H,23,24)/b13-4+
InChIKey
IXMQYPNYDOEBPG-YIXHJXPBSA-N
Compound name
(6E)-6-(9-bromo-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

3
Patents

400.04224 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.04952 179.1
[M+Na]+ 423.03146 181.1
[M+NH4]+ 418.07606 181.1
[M+K]+ 439.00540 181.4
[M-H]- 399.03496 177.8
[M+Na-2H]- 421.01691 179.2
[M]+ 400.04169 177.8
[M]- 400.04279 177.8
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