CID 4674155

4,4-dimethyl-3-(4-phenoxyphenyl)-1-pentyn-3-ol

Structural Information

Molecular Formula
C19H20O2
SMILES
CC(C)(C)C(C#C)(C1=CC=C(C=C1)OC2=CC=CC=C2)O
InChI
InChI=1S/C19H20O2/c1-5-19(20,18(2,3)4)15-11-13-17(14-12-15)21-16-9-7-6-8-10-16/h1,6-14,20H,2-4H3
InChIKey
ZDTXNENPXAORHZ-UHFFFAOYSA-N
Compound name
4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

280.14633 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.15361 176.3
[M+Na]+ 303.13555 185.1
[M-H]- 279.13905 179.3
[M+NH4]+ 298.18015 189.6
[M+K]+ 319.10949 178.7
[M+H-H2O]+ 263.14359 163.6
[M+HCOO]- 325.14453 189.2
[M+CH3COO]- 339.16018 204.5
[M+Na-2H]- 301.12100 179.9
[M]+ 280.14578 171.0
[M]- 280.14688 171.0
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

patents stripe