CID 137469

2180-30-5

Structural Information

Molecular Formula
C18H10F12O2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C18H10F12O2/c19-15(20,21)13(31,16(22,23)24)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(32,17(25,26)27)18(28,29)30/h1-8,31-32H
InChIKey
JCNFGVSJUHFARO-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoro-2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

39
Patents

486.04892 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.05620 200.5
[M+Na]+ 509.03814 209.4
[M-H]- 485.04164 190.9
[M+NH4]+ 504.08274 206.3
[M+K]+ 525.01208 202.9
[M+H-H2O]+ 469.04618 185.2
[M+HCOO]- 531.04712 198.7
[M+CH3COO]- 545.06277 229.3
[M+Na-2H]- 507.02359 203.1
[M]+ 486.04837 181.7
[M]- 486.04947 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

literature stripe

Patent stripe

patents stripe