CID 5311277

Bay-27-9955

Structural Information

Molecular Formula
C23H31FO
SMILES
CCCC1=C(C(=C(C=C1C(C)C)C(C)C)C(C)O)C2=CC=C(C=C2)F
InChI
InChI=1S/C23H31FO/c1-7-8-19-20(14(2)3)13-21(15(4)5)22(16(6)25)23(19)17-9-11-18(24)12-10-17/h9-16,25H,7-8H2,1-6H3
InChIKey
VDTWKXAPIQBOMO-UHFFFAOYSA-N
Compound name
1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-propylphenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

290
Patents

342.2359 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.24318 185.1
[M+Na]+ 365.22512 191.2
[M-H]- 341.22862 189.1
[M+NH4]+ 360.26972 198.6
[M+K]+ 381.19906 186.3
[M+H-H2O]+ 325.23316 176.8
[M+HCOO]- 387.23410 201.0
[M+CH3COO]- 401.24975 219.6
[M+Na-2H]- 363.21057 180.1
[M]+ 342.23535 186.0
[M]- 342.23645 186.0
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