CID 492447

2-(5-tert-butyl-3-chloro-2-hydroxy-phenyl)-2-hydroxy-acetic acid

Structural Information

Molecular Formula
C12H15ClO4
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Cl)O)C(C(=O)O)O
InChI
InChI=1S/C12H15ClO4/c1-12(2,3)6-4-7(10(15)11(16)17)9(14)8(13)5-6/h4-5,10,14-15H,1-3H3,(H,16,17)
InChIKey
RFIHQCBACLDQFU-UHFFFAOYSA-N
Compound name
2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.0659 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07318 152.8
[M+Na]+ 281.05512 161.2
[M-H]- 257.05862 153.3
[M+NH4]+ 276.09972 169.2
[M+K]+ 297.02906 157.3
[M+H-H2O]+ 241.06316 149.5
[M+HCOO]- 303.06410 165.0
[M+CH3COO]- 317.07975 189.1
[M+Na-2H]- 279.04057 154.2
[M]+ 258.06535 154.8
[M]- 258.06645 154.8
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.