CID 3048701

Brn 0697660

Structural Information

Molecular Formula
C16H22N4O3
SMILES
CCN(CC)CCOC(=O)C1=NNC2=CC=CC=C2C(=O)N1C
InChI
InChI=1S/C16H22N4O3/c1-4-20(5-2)10-11-23-16(22)14-18-17-13-9-7-6-8-12(13)15(21)19(14)3/h6-9,17H,4-5,10-11H2,1-3H3
InChIKey
RRJALEHWUMZEOH-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-methyl-5-oxo-1H-1,2,4-benzotriazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1692 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.176476 172.4
[M+Na]+ 341.158418 178.0
[M-H]- 317.161924 174.2
[M+NH4]+ 336.203023 183.1
[M+K]+ 357.132358 180.1
[M+H-H2O]+ 301.166460 162.6
[M+HCOO]- 363.167401 188.9
[M+CH3COO]- 377.183051 212.3
[M+Na-2H]- 339.143866 175.4
[M]+ 318.16865142 172.7
[M]- 318.16974858 172.7
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.