CID 3077188

Brn 4812224

Structural Information

Molecular Formula
C13H14N2O2
SMILES
C1CN2C(CC(=O)NCC2=O)C3=CC=CC=C31
InChI
InChI=1S/C13H14N2O2/c16-12-7-11-10-4-2-1-3-9(10)5-6-15(11)13(17)8-14-12/h1-4,11H,5-8H2,(H,14,16)
InChIKey
WFRMLSMTLXCPTH-UHFFFAOYSA-N
Compound name
1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 150.1
[M+Na]+ 253.09475 160.5
[M+NH4]+ 248.13935 157.4
[M+K]+ 269.06869 155.5
[M-H]- 229.09825 151.1
[M+Na-2H]- 251.08020 153.7
[M]+ 230.10498 151.7
[M]- 230.10608 151.7
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

No patent data available for this compound.