CID 3078542

121635-54-9

Structural Information

Molecular Formula
C17H24N2O3
SMILES
CCCC(=O)N1C(CC(NC2=CC=CC=C21)C(=O)OCC)C
InChI
InChI=1S/C17H24N2O3/c1-4-8-16(20)19-12(3)11-14(17(21)22-5-2)18-13-9-6-7-10-15(13)19/h6-7,9-10,12,14,18H,4-5,8,11H2,1-3H3
InChIKey
KPFDVDQFPIGLOY-UHFFFAOYSA-N
Compound name
ethyl 5-butanoyl-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

304.17868 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.185956 168.8
[M+Na]+ 327.167898 173.3
[M-H]- 303.171404 170.0
[M+NH4]+ 322.212503 181.0
[M+K]+ 343.141838 174.5
[M+H-H2O]+ 287.175940 161.2
[M+HCOO]- 349.176881 182.4
[M+CH3COO]- 363.192531 205.1
[M+Na-2H]- 325.153346 169.4
[M]+ 304.17813142 166.4
[M]- 304.17922858 166.4
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.