CID 3048709

1h-1,2,4-benzotriazepine-3-carboxylic acid, 4,5-dihydro-5-oxo-4-phenyl-, 2-(diethylamino)ethyl ester, monohydrate

Structural Information

Molecular Formula
C21H24N4O3
SMILES
CCN(CC)CCOC(=O)C1=NNC2=CC=CC=C2C(=O)N1C3=CC=CC=C3
InChI
InChI=1S/C21H24N4O3/c1-3-24(4-2)14-15-28-21(27)19-23-22-18-13-9-8-12-17(18)20(26)25(19)16-10-6-5-7-11-16/h5-13,22H,3-4,14-15H2,1-2H3
InChIKey
ASIHEQCUADXUAG-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 5-oxo-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.18484 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19212 190.9
[M+Na]+ 403.17406 201.1
[M+NH4]+ 398.21866 195.2
[M+K]+ 419.14800 196.2
[M-H]- 379.17756 192.7
[M+Na-2H]- 401.15951 196.1
[M]+ 380.18429 192.6
[M]- 380.18539 192.6
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.