CID 53663509

4chdfb

Structural Information

Molecular Formula
C22H26F2
SMILES
CCCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC(=C(C=C3)F)F
InChI
InChI=1S/C22H26F2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(23)22(24)15-20/h9-17H,2-8H2,1H3
InChIKey
IPOIHSRMMWNJKC-UHFFFAOYSA-N
Compound name
4-[4-(4-butylcyclohexyl)phenyl]-1,2-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

328.20026 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.20754 180.5
[M+Na]+ 351.18948 185.8
[M-H]- 327.19298 186.4
[M+NH4]+ 346.23408 194.3
[M+K]+ 367.16342 178.9
[M+H-H2O]+ 311.19752 169.4
[M+HCOO]- 373.19846 196.9
[M+CH3COO]- 387.21411 212.7
[M+Na-2H]- 349.17493 179.3
[M]+ 328.19971 174.7
[M]- 328.20081 174.7
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