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]+ 277.12230 183.7
[M+Na]+ 299.10424 193.0
[M-H]- 275.10774 184.7
[M+NH4]+ 294.14884 192.8
[M+K]+ 315.07818 184.0
[M+H-H2O]+ 259.11228 168.8
[M+HCOO]- 321.11322 190.0
[M+CH3COO]- 335.12887 214.5
[M+Na-2H]- 297.08969 183.6
[M]+ 276.11447 173.3
[M]- 276.11557 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.