CID 4319062

Diethyl 1-(benzotriazolylimino)malonate

Structural Information

Molecular Formula
C13H14N4O4
SMILES
CCOC(=O)C(=NN1C2=CC=CC=C2N=N1)C(=O)OCC
InChI
InChI=1S/C13H14N4O4/c1-3-20-12(18)11(13(19)21-4-2)15-17-10-8-6-5-7-9(10)14-16-17/h5-8H,3-4H2,1-2H3
InChIKey
HQLKNISWSLQKRF-UHFFFAOYSA-N
Compound name
diethyl 2-(benzotriazol-1-ylimino)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

290.1015 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10878 163.4
[M+Na]+ 313.09072 171.5
[M-H]- 289.09422 165.8
[M+NH4]+ 308.13532 177.8
[M+K]+ 329.06466 170.3
[M+H-H2O]+ 273.09876 154.3
[M+HCOO]- 335.09970 185.7
[M+CH3COO]- 349.11535 203.5
[M+Na-2H]- 311.07617 168.1
[M]+ 290.10095 170.2
[M]- 290.10205 170.2
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

patents stripe