CID 55762

87896-35-3

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CCOC(=O)C1CC(NC2=CC=CC=C2N1)C3=CC=CC=C3
InChI
InChI=1S/C18H20N2O2/c1-2-22-18(21)17-12-16(13-8-4-3-5-9-13)19-14-10-6-7-11-15(14)20-17/h3-11,16-17,19-20H,2,12H2,1H3
InChIKey
OPNRSRUBCMQEJA-UHFFFAOYSA-N
Compound name
ethyl 2-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.15247 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 169.5
[M+Na]+ 319.14169 173.7
[M-H]- 295.14519 172.2
[M+NH4]+ 314.18629 180.6
[M+K]+ 335.11563 172.4
[M+H-H2O]+ 279.14973 161.1
[M+HCOO]- 341.15067 183.2
[M+CH3COO]- 355.16632 177.9
[M+Na-2H]- 317.12714 172.8
[M]+ 296.15192 162.7
[M]- 296.15302 162.7
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.