CID 11004

Agrocybin

Structural Information

Molecular Formula
C8H5NO2
SMILES
C(C#CC#CC#CC(=O)N)O
InChI
InChI=1S/C8H5NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,7H2,(H2,9,11)
InChIKey
OXONWCQUZYDTNF-UHFFFAOYSA-N
Compound name
8-hydroxyocta-2,4,6-triynamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

147.03203 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 186.7
[M+Na]+ 170.02125 190.7
[M+NH4]+ 165.06585 184.7
[M+K]+ 185.99519 182.5
[M-H]- 146.02475 175.8
[M+Na-2H]- 168.00670 181.8
[M]+ 147.03148 183.0
[M]- 147.03258 183.0
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