CID 6433188

Diatretyne 2

Structural Information

Molecular Formula
C8H3NO2
SMILES
C(=C/C(=O)O)\C#CC#CC#N
InChI
InChI=1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/b6-4+
InChIKey
DMGKNZBGIHCAMP-GQCTYLIASA-N
Compound name
(E)-7-cyanohept-2-en-4,6-diynoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

145.01637 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.02365 186.5
[M+Na]+ 168.00559 190.8
[M+NH4]+ 163.05019 184.6
[M+K]+ 183.97953 182.3
[M-H]- 144.00909 175.7
[M+Na-2H]- 165.99104 181.9
[M]+ 145.01582 182.9
[M]- 145.01692 182.9
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