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]+ 281.153606 176.3
[M+Na]+ 303.135548 185.1
[M-H]- 279.139054 179.3
[M+NH4]+ 298.180153 189.6
[M+K]+ 319.109488 178.7
[M+H-H2O]+ 263.143590 163.6
[M+HCOO]- 325.144531 189.2
[M+CH3COO]- 339.160181 204.5
[M+Na-2H]- 301.120996 179.9
[M]+ 280.14578142 171.0
[M]- 280.14687858 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