CID 10321

Capillin

Structural Information

Molecular Formula
C12H8O
SMILES
CC#CC#CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3
InChIKey
RAZOKRUZEQERLH-UHFFFAOYSA-N
Compound name
1-phenylhexa-2,4-diyn-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

230
Patents

168.05751 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.064786 152.3
[M+Na]+ 191.046728 162.7
[M-H]- 167.050234 154.4
[M+NH4]+ 186.091333 165.6
[M+K]+ 207.020668 156.8
[M+H-H2O]+ 151.054770 138.3
[M+HCOO]- 213.055711 161.9
[M+CH3COO]- 227.071361 206.1
[M+Na-2H]- 189.032176 153.9
[M]+ 168.05696142 143.6
[M]- 168.05805858 143.6
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