CID 1810326

1,6-diphenoxy-2,4-hexadiyne

Structural Information

Molecular Formula
C18H14O2
SMILES
C1=CC=C(C=C1)OCC#CC#CCOC2=CC=CC=C2
InChI
InChI=1S/C18H14O2/c1(9-15-19-17-11-5-3-6-12-17)2-10-16-20-18-13-7-4-8-14-18/h3-8,11-14H,15-16H2
InChIKey
ZBTRFBNXAKJTBI-UHFFFAOYSA-N
Compound name
6-phenoxyhexa-2,4-diynoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

45
Patents

262.09937 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.106646 171.2
[M+Na]+ 285.088588 181.4
[M-H]- 261.092094 173.8
[M+NH4]+ 280.133193 181.6
[M+K]+ 301.062528 172.8
[M+H-H2O]+ 245.096630 155.6
[M+HCOO]- 307.097571 180.8
[M+CH3COO]- 321.113221 215.7
[M+Na-2H]- 283.074036 172.5
[M]+ 262.09882142 163.5
[M]- 262.09991858 163.5
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