CID 139594330

Dtxsid801028540

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe