CID 14847970

1-ethyl-4-((4-(4-(pentyloxy)cyclohexyl)phenyl)ethynyl)benzene

Structural Information

Molecular Formula
C27H34O
SMILES
CCCCCOC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)CC
InChI
InChI=1S/C27H34O/c1-3-5-6-21-28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(4-2)8-10-23/h7-10,13-16,26-27H,3-6,17-21H2,1-2H3
InChIKey
NPCTUBHKWZGKEB-UHFFFAOYSA-N
Compound name
1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.26096 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.26824 196.5
[M+Na]+ 397.25018 202.8
[M-H]- 373.25368 201.4
[M+NH4]+ 392.29478 206.8
[M+K]+ 413.22412 192.4
[M+H-H2O]+ 357.25822 181.1
[M+HCOO]- 419.25916 208.5
[M+CH3COO]- 433.27481 224.1
[M+Na-2H]- 395.23563 194.0
[M]+ 374.26041 189.3
[M]- 374.26151 189.3
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