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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.145156	163.7
[M+Na]+	313.127098	170.2
[M-H]-	289.130604	165.9
[M+NH4]+	308.171703	175.5
[M+K]+	329.101038	172.7
[M+H-H2O]+	273.135140	154.3
[M+HCOO]-	335.136081	180.9
[M+CH3COO]-	349.151731	206.7
[M+Na-2H]-	311.112546	167.7
[M]+	290.13733142	163.3
[M]-	290.13842858	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.