CID 205915

Brn 0765371

Structural Information

Molecular Formula
C18H17N3O3
SMILES
CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O3/c1-19-16-7-6-13(21(23)24)10-15(16)18-14-5-3-2-4-12(14)8-9-20(18)11-17(19)22/h2-7,10,18H,8-9,11H2,1H3
InChIKey
CJHSAPCTKCAXDL-UHFFFAOYSA-N
Compound name
5-methyl-2-nitro-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.12698 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13426 176.3
[M+Na]+ 346.11620 189.2
[M+NH4]+ 341.16080 183.8
[M+K]+ 362.09014 185.0
[M-H]- 322.11970 179.9
[M+Na-2H]- 344.10165 179.9
[M]+ 323.12643 179.1
[M]- 323.12753 179.1
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.