CID 3078540

Ethyl 5-acetyl-4-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carboxylate

Structural Information

Molecular Formula
C15H20N2O3
SMILES
CCOC(=O)C1CC(N(C2=CC=CC=C2N1)C(=O)C)C
InChI
InChI=1S/C15H20N2O3/c1-4-20-15(19)13-9-10(2)17(11(3)18)14-8-6-5-7-12(14)16-13/h5-8,10,13,16H,4,9H2,1-3H3
InChIKey
QVOQAQVPGBECSD-UHFFFAOYSA-N
Compound name
ethyl 5-acetyl-4-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1474 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.154676 160.0
[M+Na]+ 299.136618 165.3
[M-H]- 275.140124 161.6
[M+NH4]+ 294.181223 173.3
[M+K]+ 315.110558 167.0
[M+H-H2O]+ 259.144660 152.7
[M+HCOO]- 321.145601 174.3
[M+CH3COO]- 335.161251 199.5
[M+Na-2H]- 297.122066 161.6
[M]+ 276.14685142 156.9
[M]- 276.14794858 156.9
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.