CID 135454189

Chembl4471174

Structural Information

Molecular Formula
C12H14N2O3
SMILES
CCOC(=O)/C(=C(/C)\O)/N=NC1=CC=CC=C1
InChI
InChI=1S/C12H14N2O3/c1-3-17-12(16)11(9(2)15)14-13-10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b11-9+,14-13?
InChIKey
WGMOYLSNEVXNJG-VAUFRIEFSA-N
Compound name
ethyl (E)-3-hydroxy-2-phenyldiazenylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

234.10045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.107726 152.8
[M+Na]+ 257.089668 157.7
[M-H]- 233.093174 157.5
[M+NH4]+ 252.134273 170.3
[M+K]+ 273.063608 157.3
[M+H-H2O]+ 217.097710 145.4
[M+HCOO]- 279.098651 178.3
[M+CH3COO]- 293.114301 196.9
[M+Na-2H]- 255.075116 156.8
[M]+ 234.09990142 154.2
[M]- 234.10099858 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe