CID 5992529

101564-59-4

Structural Information

Molecular Formula
C16H22F6O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C16H22F6O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(23)9-14(24,15(17,18)19)16(20,21)22/h6-7,11,23-24H,4-5,8-9H2,1-3H3/b7-6+
InChIKey
IIIWMUPWTIFDSH-VOTSOKGWSA-N
Compound name
(E)-1,1,1-trifluoro-2-(trifluoromethyl)-6-(2,6,6-trimethylcyclohexen-1-yl)hex-5-ene-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1524 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15968 179.1
[M+Na]+ 383.14162 185.2
[M-H]- 359.14512 171.7
[M+NH4]+ 378.18622 192.6
[M+K]+ 399.11556 180.7
[M+H-H2O]+ 343.14966 170.6
[M+HCOO]- 405.15060 183.9
[M+CH3COO]- 419.16625 210.0
[M+Na-2H]- 381.12707 179.0
[M]+ 360.15185 168.1
[M]- 360.15295 168.1
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

No patent data available for this compound.