CID 6433201

Diatretyne i

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]+ 164.03423 152.1
[M+Na]+ 186.01617 161.0
[M-H]- 162.01967 151.7
[M+NH4]+ 181.06077 164.6
[M+K]+ 201.99011 158.1
[M+H-H2O]+ 146.02421 138.7
[M+HCOO]- 208.02515 160.6
[M+CH3COO]- 222.04080 203.5
[M+Na-2H]- 184.00162 151.4
[M]+ 163.02640 142.1
[M]- 163.02750 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.