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]+ 277.15468 160.0
[M+Na]+ 299.13662 165.3
[M-H]- 275.14012 161.6
[M+NH4]+ 294.18122 173.3
[M+K]+ 315.11056 167.0
[M+H-H2O]+ 259.14466 152.7
[M+HCOO]- 321.14560 174.3
[M+CH3COO]- 335.16125 199.5
[M+Na-2H]- 297.12207 161.6
[M]+ 276.14685 156.9
[M]- 276.14795 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.