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: 1
Patents: 323.12698 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	324.134256	174.8
[M+Na]+	346.116198	181.2
[M-H]-	322.119704	179.5
[M+NH4]+	341.160803	187.8
[M+K]+	362.090138	176.4
[M+H-H2O]+	306.124240	170.6
[M+HCOO]-	368.125181	189.6
[M+CH3COO]-	382.140831	206.7
[M+Na-2H]-	344.101646	181.9
[M]+	323.12643142	169.3
[M]-	323.12752858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe