CID 22089474

Fp6chpa

Structural Information

Molecular Formula
C26H31F
SMILES
CCCCCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)F
InChI
InChI=1S/C26H31F/c1-2-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(27)20-14-23/h11-14,17-21,24H,2-6,9-10,15-16H2,1H3
InChIKey
NMJXVFBIKJRSRT-UHFFFAOYSA-N
Compound name
1-fluoro-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

362.24097 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.24825 191.5
[M+Na]+ 385.23019 198.2
[M-H]- 361.23369 195.2
[M+NH4]+ 380.27479 202.2
[M+K]+ 401.20413 187.0
[M+H-H2O]+ 345.23823 175.5
[M+HCOO]- 407.23917 202.7
[M+CH3COO]- 421.25482 222.0
[M+Na-2H]- 383.21564 188.9
[M]+ 362.24042 181.7
[M]- 362.24152 181.7
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