CID 22158

Brn 5052702

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CCOC(=O)C(C(=O)C)N=NC1=CC=CC(=C1)C
InChI
InChI=1S/C13H16N2O3/c1-4-18-13(17)12(10(3)16)15-14-11-7-5-6-9(2)8-11/h5-8,12H,4H2,1-3H3
InChIKey
WKQCFWFHPATKJD-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-methylphenyl)diazenyl]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.11609 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 156.2
[M+Na]+ 271.10531 162.0
[M-H]- 247.10881 162.4
[M+NH4]+ 266.14991 174.1
[M+K]+ 287.07925 162.2
[M+H-H2O]+ 231.11335 148.6
[M+HCOO]- 293.11429 182.8
[M+CH3COO]- 307.12994 204.3
[M+Na-2H]- 269.09076 159.5
[M]+ 248.11554 160.4
[M]- 248.11664 160.4
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.