CID 5747176

5-(2,3,4,5-tetrahydro-2-oxo-1h-1-benzazepin-7-yl)-3,4-diazabicyclo(4.1.0)hept-4-en-2-one

Structural Information

Molecular Formula
C15H15N3O2
SMILES
C1CC2=C(C=CC(=C2)C3=NNC(=O)C4C3C4)NC(=O)C1
InChI
InChI=1S/C15H15N3O2/c19-13-3-1-2-8-6-9(4-5-12(8)16-13)14-10-7-11(10)15(20)18-17-14/h4-6,10-11H,1-3,7H2,(H,16,19)(H,18,20)
InChIKey
CBWSTCQWNAULFK-UHFFFAOYSA-N
Compound name
7-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

269.11642 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.12370 166.5
[M+Na]+ 292.10564 175.0
[M-H]- 268.10914 169.7
[M+NH4]+ 287.15024 174.4
[M+K]+ 308.07958 171.5
[M+H-H2O]+ 252.11368 157.9
[M+HCOO]- 314.11462 178.5
[M+CH3COO]- 328.13027 175.0
[M+Na-2H]- 290.09109 170.2
[M]+ 269.11587 161.0
[M]- 269.11697 161.0
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