CID 4332683

5,7-bis(1,1-dimethylethyl)-3-hydroxy-3-(trifluoromethyl)-2(3h)-benzofuranone

Structural Information

Molecular Formula
C17H21F3O3
SMILES
CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O
InChI
InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3
InChIKey
RVNOANDLZIIFHB-UHFFFAOYSA-N
Compound name
5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

70
Patents

330.1443 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15158 172.3
[M+Na]+ 353.13352 182.5
[M-H]- 329.13702 173.3
[M+NH4]+ 348.17812 190.4
[M+K]+ 369.10746 180.2
[M+H-H2O]+ 313.14156 167.4
[M+HCOO]- 375.14250 183.8
[M+CH3COO]- 389.15815 207.9
[M+Na-2H]- 351.11897 177.4
[M]+ 330.14375 172.2
[M]- 330.14485 172.2
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