CID 3078549

121635-61-8

Structural Information

Molecular Formula
C20H29N3O3
SMILES
CCOC(=O)C1C=C(N(C2=CC=CC=C2N1)C(C)(N3CCCCC3)O)C
InChI
InChI=1S/C20H29N3O3/c1-4-26-19(24)17-14-15(2)23(18-11-7-6-10-16(18)21-17)20(3,25)22-12-8-5-9-13-22/h6-7,10-11,14,17,21,25H,4-5,8-9,12-13H2,1-3H3
InChIKey
UZISQKXUYWNUFJ-UHFFFAOYSA-N
Compound name
ethyl 5-(1-hydroxy-1-piperidin-1-ylethyl)-4-methyl-1,2-dihydro-1,5-benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.2209 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.228176 187.8
[M+Na]+ 382.210118 190.3
[M-H]- 358.213624 188.8
[M+NH4]+ 377.254723 195.3
[M+K]+ 398.184058 190.3
[M+H-H2O]+ 342.218160 178.1
[M+HCOO]- 404.219101 195.4
[M+CH3COO]- 418.234751 211.8
[M+Na-2H]- 380.195566 188.7
[M]+ 359.22035142 180.7
[M]- 359.22144858 180.7
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.