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

20
Patents

147.03203 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.039306 161.3
[M+Na]+ 170.021248 168.9
[M-H]- 146.024754 163.3
[M+NH4]+ 165.065853 169.3
[M+K]+ 185.995188 166.2
[M+H-H2O]+ 130.029290 149.9
[M+HCOO]- 192.030231 164.4
[M+CH3COO]- 206.045881 224.5
[M+Na-2H]- 168.006696 159.4
[M]+ 147.03148142 152.5
[M]- 147.03257858 152.5
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