CID 71146152

2503204-55-3

Structural Information

Molecular Formula

C₈H₇F₃O₃S

SMILES

CC1=C(C=CC(=C1)OC(F)(F)F)S(=O)O

InChI

InChI=1S/C8H7F3O3S/c1-5-4-6(14-8(9,10)11)2-3-7(5)15(12)13/h2-4H,1H3,(H,12,13)

InChIKey

BZCMLLYNZREWFD-UHFFFAOYSA-N

Compound name

2-methyl-4-(trifluoromethoxy)benzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.0068 Da
Monoisotopic Mass: 2.7
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]+	241.01408	142.2
[M+Na]+	262.99602	151.6
[M-H]-	238.99952	141.3
[M+NH4]+	258.04062	159.9
[M+K]+	278.96996	148.6
[M+H-H2O]+	223.00406	134.5
[M+HCOO]-	285.00500	155.4
[M+CH3COO]-	299.02065	185.9
[M+Na-2H]-	260.98147	143.9
[M]+	240.00625	141.8
[M]-	240.00735	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe