CID 40602

2,4-heptadiyne-1,7-diol, 1,1-diphenyl-

Structural Information

Molecular Formula
C19H16O2
SMILES
C1=CC=C(C=C1)C(C#CC#CCCO)(C2=CC=CC=C2)O
InChI
InChI=1S/C19H16O2/c20-16-10-2-1-9-15-19(21,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,20-21H,10,16H2
InChIKey
OTOSWEYSLQJYBG-UHFFFAOYSA-N
Compound name
1,1-diphenylhepta-2,4-diyne-1,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.11502 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.122296 183.7
[M+Na]+ 299.104238 193.0
[M-H]- 275.107744 184.7
[M+NH4]+ 294.148843 192.8
[M+K]+ 315.078178 184.0
[M+H-H2O]+ 259.112280 168.8
[M+HCOO]- 321.113221 190.0
[M+CH3COO]- 335.128871 214.5
[M+Na-2H]- 297.089686 183.6
[M]+ 276.11447142 173.3
[M]- 276.11556858 173.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.