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]+ 360.22818 187.8
[M+Na]+ 382.21012 190.3
[M-H]- 358.21362 188.8
[M+NH4]+ 377.25472 195.3
[M+K]+ 398.18406 190.3
[M+H-H2O]+ 342.21816 178.1
[M+HCOO]- 404.21910 195.4
[M+CH3COO]- 418.23475 211.8
[M+Na-2H]- 380.19557 188.7
[M]+ 359.22035 180.7
[M]- 359.22145 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.