CID 489348

2,3-naphthalenediol, 6-[4-hydroxy-3-(trifluoromethyl)phenyl]-5,7-dimethyl-

Structural Information

Molecular Formula
C19H15F3O3
SMILES
CC1=CC2=CC(=C(C=C2C(=C1C3=CC(=C(C=C3)O)C(F)(F)F)C)O)O
InChI
InChI=1S/C19H15F3O3/c1-9-5-12-7-16(24)17(25)8-13(12)10(2)18(9)11-3-4-15(23)14(6-11)19(20,21)22/h3-8,23-25H,1-2H3
InChIKey
LVGCGKCPKACWDD-UHFFFAOYSA-N
Compound name
6-[4-hydroxy-3-(trifluoromethyl)phenyl]-5,7-dimethylnaphthalene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.09732 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10460 179.1
[M+Na]+ 371.08654 190.3
[M-H]- 347.09004 180.4
[M+NH4]+ 366.13114 192.3
[M+K]+ 387.06048 183.6
[M+H-H2O]+ 331.09458 169.9
[M+HCOO]- 393.09552 192.5
[M+CH3COO]- 407.11117 210.2
[M+Na-2H]- 369.07199 180.3
[M]+ 348.09677 176.5
[M]- 348.09787 176.5
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

No patent data available for this compound.