CID 58731453

124770-59-8

Structural Information

Molecular Formula
C27H32F2O
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=C(C(=C(C=C3)OCC)F)F
InChI
InChI=1S/C27H32F2O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(30-4-2)27(29)26(24)28/h10-11,15-16,18-20,22H,3-9,13-14H2,1-2H3
InChIKey
QMSJHOQHIGUNCV-UHFFFAOYSA-N
Compound name
1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

410.24213 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.24941 199.6
[M+Na]+ 433.23135 207.3
[M-H]- 409.23485 202.5
[M+NH4]+ 428.27595 208.8
[M+K]+ 449.20529 196.5
[M+H-H2O]+ 393.23939 182.7
[M+HCOO]- 455.24033 209.7
[M+CH3COO]- 469.25598 230.9
[M+Na-2H]- 431.21680 194.8
[M]+ 410.24158 191.1
[M]- 410.24268 191.1
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