CID 73933

1513-44-6

Structural Information

Molecular Formula

C₇H₆F₃NO₃S

SMILES

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

InChI

InChI=1S/C7H6F3NO3S/c8-7(9,10)4-1-2-6(5(11)3-4)15(12,13)14/h1-3H,11H2,(H,12,13,14)

InChIKey

LHIOGENQCVAALC-UHFFFAOYSA-N

Compound name

2-amino-4-(trifluoromethyl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 106
Patents: 241.00204 Da
Monoisotopic Mass: 1.5
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]+	242.00932	142.4
[M+Na]+	263.99126	152.1
[M-H]-	239.99476	141.1
[M+NH4]+	259.03586	159.3
[M+K]+	279.96520	148.1
[M+H-H2O]+	223.99930	134.8
[M+HCOO]-	286.00024	155.7
[M+CH3COO]-	300.01589	186.0
[M+Na-2H]-	261.97671	146.0
[M]+	241.00149	139.0
[M]-	241.00259	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe