CID 94863

2,5-diphenylhex-3-yne-2,5-diol

Structural Information

Molecular Formula
C18H18O2
SMILES
CC(C#CC(C)(C1=CC=CC=C1)O)(C2=CC=CC=C2)O
InChI
InChI=1S/C18H18O2/c1-17(19,15-9-5-3-6-10-15)13-14-18(2,20)16-11-7-4-8-12-16/h3-12,19-20H,1-2H3
InChIKey
HJVVXZWQDRNQEH-UHFFFAOYSA-N
Compound name
2,5-diphenylhex-3-yne-2,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

266.13068 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.137956 174.6
[M+Na]+ 289.119898 182.7
[M-H]- 265.123404 176.2
[M+NH4]+ 284.164503 187.5
[M+K]+ 305.093838 175.6
[M+H-H2O]+ 249.127940 162.2
[M+HCOO]- 311.128881 186.4
[M+CH3COO]- 325.144531 198.0
[M+Na-2H]- 287.105346 178.7
[M]+ 266.13013142 166.8
[M]- 266.13122858 166.8
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