CID 6438224

Acd-10614

Structural Information

Molecular Formula
C10H8F12O2
SMILES
C/C(=C\C(C(F)(F)F)(C(F)(F)F)O)/CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C10H8F12O2/c1-4(2-5(23,7(11,12)13)8(14,15)16)3-6(24,9(17,18)19)10(20,21)22/h2,23-24H,3H2,1H3/b4-2+
InChIKey
PTHJGFDUQRGSRD-DUXPYHPUSA-N
Compound name
(E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

388.03326 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04054 172.3
[M+Na]+ 411.02248 180.3
[M-H]- 387.02598 156.7
[M+NH4]+ 406.06708 158.1
[M+K]+ 426.99642 176.6
[M+H-H2O]+ 371.03052 160.4
[M+HCOO]- 433.03146 170.9
[M+CH3COO]- 447.04711 212.4
[M+Na-2H]- 409.00793 174.4
[M]+ 388.03271 152.1
[M]- 388.03381 152.1
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