CID 139594330

Schembl28759767

Structural Information

Molecular Formula
C10H10ClF3O4S
SMILES
CS(=O)(=O)C1=C(C(=C(C=C1)O)Cl)COCC(F)(F)F
InChI
InChI=1S/C10H10ClF3O4S/c1-19(16,17)8-3-2-7(15)9(11)6(8)4-18-5-10(12,13)14/h2-3,15H,4-5H2,1H3
InChIKey
BHQCUGRUQURCJB-UHFFFAOYSA-N
Compound name
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

317.99405 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.00133 157.8
[M+Na]+ 340.98327 168.4
[M-H]- 316.98677 157.2
[M+NH4]+ 336.02787 173.4
[M+K]+ 356.95721 163.2
[M+H-H2O]+ 300.99131 151.2
[M+HCOO]- 362.99225 165.8
[M+CH3COO]- 377.00790 197.7
[M+Na-2H]- 338.96872 160.1
[M]+ 317.99350 161.2
[M]- 317.99460 161.2
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

No patent data available for this compound.