CID 496725

2-amino-6a,7,8,9-tetrahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C1CC2C(=O)NC3=C(C=C(C=C3)N)C(=O)N2C1
InChI
InChI=1S/C12H13N3O2/c13-7-3-4-9-8(6-7)12(17)15-5-1-2-10(15)11(16)14-9/h3-4,6,10H,1-2,5,13H2,(H,14,16)
InChIKey
WDHUXFHNWXKSAU-UHFFFAOYSA-N
Compound name
2-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 150.2
[M+Na]+ 254.08999 157.7
[M-H]- 230.09349 152.9
[M+NH4]+ 249.13459 167.4
[M+K]+ 270.06393 156.7
[M+H-H2O]+ 214.09803 143.3
[M+HCOO]- 276.09897 166.5
[M+CH3COO]- 290.11462 161.1
[M+Na-2H]- 252.07544 153.3
[M]+ 231.10022 143.1
[M]- 231.10132 143.1
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.