CID 20532

4466-05-1

Structural Information

Molecular Formula
C17H19N3O
SMILES
CNCCCN1C2=CC=CC=C2NC3=CC=CC=C3C1=O
InChI
InChI=1S/C17H19N3O/c1-18-11-6-12-20-16-10-5-4-9-15(16)19-14-8-3-2-7-13(14)17(20)21/h2-5,7-10,18-19H,6,11-12H2,1H3
InChIKey
WYBCVRBPLYMFGX-UHFFFAOYSA-N
Compound name
5-[3-(methylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1528 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.16008 165.4
[M+Na]+ 304.14202 172.2
[M-H]- 280.14552 168.0
[M+NH4]+ 299.18662 179.3
[M+K]+ 320.11596 170.4
[M+H-H2O]+ 264.15006 157.6
[M+HCOO]- 326.15100 182.6
[M+CH3COO]- 340.16665 175.2
[M+Na-2H]- 302.12747 172.3
[M]+ 281.15225 161.8
[M]- 281.15335 161.8
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.