CID 6433201

Diatretyne amide

Structural Information

Molecular Formula
C8H5NO3
SMILES
C(=C/C(=O)O)\C#CC#CC(=O)N
InChI
InChI=1S/C8H5NO3/c9-7(10)5-3-1-2-4-6-8(11)12/h4,6H,(H2,9,10)(H,11,12)/b6-4+
InChIKey
OCJRAKXVNGISKJ-GQCTYLIASA-N
Compound name
(E)-8-amino-8-oxooct-2-en-4,6-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.02695 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.034226 152.1
[M+Na]+ 186.016168 161.0
[M-H]- 162.019674 151.7
[M+NH4]+ 181.060773 164.6
[M+K]+ 201.990108 158.1
[M+H-H2O]+ 146.024210 138.7
[M+HCOO]- 208.025151 160.6
[M+CH3COO]- 222.040801 203.5
[M+Na-2H]- 184.001616 151.4
[M]+ 163.02640142 142.1
[M]- 163.02749858 142.1
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

No patent data available for this compound.