CID 3062792

98987-10-1

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CCOC(=O)N1C(CC(=O)NC2=CC=CC=C21)C
InChI
InChI=1S/C13H16N2O3/c1-3-18-13(17)15-9(2)8-12(16)14-10-6-4-5-7-11(10)15/h4-7,9H,3,8H2,1-2H3,(H,14,16)
InChIKey
UAYLFEDQTYHRNC-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.11609 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 152.1
[M+Na]+ 271.10531 158.5
[M-H]- 247.10881 154.0
[M+NH4]+ 266.14991 166.5
[M+K]+ 287.07925 160.0
[M+H-H2O]+ 231.11335 145.0
[M+HCOO]- 293.11429 168.0
[M+CH3COO]- 307.12994 193.0
[M+Na-2H]- 269.09076 155.7
[M]+ 248.11554 148.9
[M]- 248.11664 148.9
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.