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 148.8
[M+Na]+ 253.09475 155.1
[M-H]- 229.09825 150.9
[M+NH4]+ 248.13935 164.5
[M+K]+ 269.06869 154.2
[M+H-H2O]+ 213.10279 141.7
[M+HCOO]- 275.10373 162.4
[M+CH3COO]- 289.11938 159.1
[M+Na-2H]- 251.08020 154.3
[M]+ 230.10498 141.1
[M]- 230.10608 141.1
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

No patent data available for this compound.