CID 3048708

Brn 0710623

Structural Information

Molecular Formula
C19H20N4O3
SMILES
CN(C)CCOC(=O)C1=NNC2=CC=CC=C2C(=O)N1C3=CC=CC=C3
InChI
InChI=1S/C19H20N4O3/c1-22(2)12-13-26-19(25)17-21-20-16-11-7-6-10-15(16)18(24)23(17)14-8-4-3-5-9-14/h3-11,20H,12-13H2,1-2H3
InChIKey
WRLWFISTXKKFHC-UHFFFAOYSA-N
Compound name
2-(dimethylamino)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

352.15353 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16081 182.6
[M+Na]+ 375.14275 188.2
[M-H]- 351.14625 187.4
[M+NH4]+ 370.18735 191.4
[M+K]+ 391.11669 189.1
[M+H-H2O]+ 335.15079 171.8
[M+HCOO]- 397.15173 199.3
[M+CH3COO]- 411.16738 216.9
[M+Na-2H]- 373.12820 186.3
[M]+ 352.15298 181.3
[M]- 352.15408 181.3
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.