CID 67864906

4chp2odfpa

Structural Information

Molecular Formula
C26H30F2O
SMILES
CCCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=C(C(=C(C=C3)OCC)F)F
InChI
InChI=1S/C26H30F2O/c1-3-5-6-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-23-17-18-24(29-4-2)26(28)25(23)27/h9-10,14-15,17-19,21H,3-8,12-13H2,1-2H3
InChIKey
AERQUVQEUMDFIV-UHFFFAOYSA-N
Compound name
1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-4-ethoxy-2,3-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

396.22647 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23375 195.7
[M+Na]+ 419.21569 203.8
[M-H]- 395.21919 198.8
[M+NH4]+ 414.26029 205.5
[M+K]+ 435.18963 193.3
[M+H-H2O]+ 379.22373 179.0
[M+HCOO]- 441.22467 206.1
[M+CH3COO]- 455.24032 228.3
[M+Na-2H]- 417.20114 191.4
[M]+ 396.22592 187.0
[M]- 396.22702 187.0
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