CID 25734

Desmethylnoveril

Structural Information

Molecular Formula
C17H19N3O
SMILES
CN(C)CCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O
InChI
InChI=1S/C17H19N3O/c1-19(2)11-12-20-16-10-6-5-9-15(16)18-14-8-4-3-7-13(14)17(20)21/h3-10,18H,11-12H2,1-2H3
InChIKey
STBMTRPPGSYEFD-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

281.1528 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.16008 164.7
[M+Na]+ 304.14202 171.6
[M-H]- 280.14552 168.7
[M+NH4]+ 299.18662 179.2
[M+K]+ 320.11596 171.1
[M+H-H2O]+ 264.15006 156.8
[M+HCOO]- 326.15100 182.3
[M+CH3COO]- 340.16665 175.1
[M+Na-2H]- 302.12747 170.9
[M]+ 281.15225 162.3
[M]- 281.15335 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.