CID 3048700

Brn 0688255

Structural Information

Molecular Formula
C14H18N4O3
SMILES
CN1C(=O)C2=CC=CC=C2NN=C1C(=O)OCCN(C)C
InChI
InChI=1S/C14H18N4O3/c1-17(2)8-9-21-14(20)12-16-15-11-7-5-4-6-10(11)13(19)18(12)3/h4-7,15H,8-9H2,1-3H3
InChIKey
KUDDJXHENIRXBZ-UHFFFAOYSA-N
Compound name
2-(dimethylamino)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

290.13788 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14516 163.7
[M+Na]+ 313.12710 170.2
[M-H]- 289.13060 165.9
[M+NH4]+ 308.17170 175.5
[M+K]+ 329.10104 172.7
[M+H-H2O]+ 273.13514 154.3
[M+HCOO]- 335.13608 180.9
[M+CH3COO]- 349.15173 206.7
[M+Na-2H]- 311.11255 167.7
[M]+ 290.13733 163.3
[M]- 290.13843 163.3
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.