CID 6449686

Hexanoic acid, 6-(9-bromo-5,6-dihydro-5-oxo-11h-pyrido(4,3-c)(1)benzazepin-11-ylidene)-

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 181.8
[M+Na]+ 423.03146 190.9
[M-H]- 399.03496 185.6
[M+NH4]+ 418.07606 194.4
[M+K]+ 439.00540 181.7
[M+H-H2O]+ 383.03950 180.6
[M+HCOO]- 445.04044 193.6
[M+CH3COO]- 459.05609 214.3
[M+Na-2H]- 421.01691 186.0
[M]+ 400.04169 196.5
[M]- 400.04279 196.5
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