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
4
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 159.6
[M+Na]+ 168.00559 167.5
[M-H]- 144.00909 162.3
[M+NH4]+ 163.05019 168.0
[M+K]+ 183.97953 164.9
[M+H-H2O]+ 128.01363 148.0
[M+HCOO]- 190.01457 163.6
[M+CH3COO]- 204.03022 225.6
[M+Na-2H]- 165.99104 158.4
[M]+ 145.01582 151.7
[M]- 145.01692 151.7
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