CID 47693

Brn 0830970

Structural Information

Molecular Formula
C21H27N3O
SMILES
CCN(CC)CCN1CCN(C2=CC=CC=C2C1=O)C3=CC=CC=C3
InChI
InChI=1S/C21H27N3O/c1-3-22(4-2)14-15-23-16-17-24(18-10-6-5-7-11-18)20-13-9-8-12-19(20)21(23)25/h5-13H,3-4,14-17H2,1-2H3
InChIKey
DUKOQRXNBYNJED-UHFFFAOYSA-N
Compound name
4-[2-(diethylamino)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.21542 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.22270 182.7
[M+Na]+ 360.20464 186.9
[M-H]- 336.20814 188.9
[M+NH4]+ 355.24924 194.1
[M+K]+ 376.17858 186.7
[M+H-H2O]+ 320.21268 172.6
[M+HCOO]- 382.21362 200.3
[M+CH3COO]- 396.22927 218.9
[M+Na-2H]- 358.19009 185.4
[M]+ 337.21487 180.4
[M]- 337.21597 180.4
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.