CID 28646

17617-18-4

Structural Information

Molecular Formula
C17H15N3O3
SMILES
C1CN2CC(=O)NC3=C(C2C4=CC=CC=C41)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O3/c21-16-10-19-8-7-11-3-1-2-4-13(11)17(19)14-9-12(20(22)23)5-6-15(14)18-16/h1-6,9,17H,7-8,10H2,(H,18,21)
InChIKey
IDEHZZWNGUGGAP-UHFFFAOYSA-N
Compound name
2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.11133 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11861 171.3
[M+Na]+ 332.10055 183.6
[M+NH4]+ 327.14515 178.7
[M+K]+ 348.07449 179.8
[M-H]- 308.10405 174.5
[M+Na-2H]- 330.08600 174.9
[M]+ 309.11078 173.8
[M]- 309.11188 173.8
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.