CID 9877914

109787-11-3

Structural Information

Molecular Formula

C₇H₅F₃O₃S

SMILES

C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)O

InChI

InChI=1S/C7H5F3O3S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H,11,12,13)

InChIKey

RLTPXEAFDJVHSN-UHFFFAOYSA-N

Compound name

4-(trifluoromethyl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2114
Patents: 225.99115 Da
Monoisotopic Mass: 1.6
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]+	226.99843	138.5
[M+Na]+	248.98037	148.4
[M-H]-	224.98387	137.6
[M+NH4]+	244.02497	156.5
[M+K]+	264.95431	144.9
[M+H-H2O]+	208.98841	131.2
[M+HCOO]-	270.98935	151.7
[M+CH3COO]-	285.00500	180.4
[M+Na-2H]-	246.96582	143.2
[M]+	225.99060	136.6
[M]-	225.99170	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe