CID 380898

1483-74-5

Structural Information

Molecular Formula
C28H22O2
SMILES
C1=CC=C(C=C1)C(C#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O
InChI
InChI=1S/C28H22O2/c29-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)21-22-28(30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,29-30H
InChIKey
CPXHDGJIYPGMMZ-UHFFFAOYSA-N
Compound name
1,1,4,4-tetraphenylbut-2-yne-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

215
Patents

390.162 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16928 211.8
[M+Na]+ 413.15122 218.6
[M-H]- 389.15472 216.5
[M+NH4]+ 408.19582 218.4
[M+K]+ 429.12516 206.6
[M+H-H2O]+ 373.15926 196.0
[M+HCOO]- 435.16020 222.0
[M+CH3COO]- 449.17585 216.8
[M+Na-2H]- 411.13667 214.4
[M]+ 390.16145 201.4
[M]- 390.16255 201.4
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