CID 146081954

2385452-08-2

Structural Information

Molecular Formula

C₈H₆F₃NO₃S

SMILES

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

InChI

InChI=1S/C8H6F3NO3S/c9-8(10,11)16(12,15)6-3-1-5(2-4-6)7(13)14/h1-4,12H,(H,13,14)

InChIKey

NQPUYKKEPGSDRQ-UHFFFAOYSA-N

Compound name

4-(trifluoromethylsulfonimidoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 253.00204 Da
Monoisotopic Mass: 3.2
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]+	254.00932	145.4
[M+Na]+	275.99126	153.8
[M-H]-	251.99476	144.2
[M+NH4]+	271.03586	161.6
[M+K]+	291.96520	149.9
[M+H-H2O]+	235.99930	137.6
[M+HCOO]-	298.00024	158.3
[M+CH3COO]-	312.01589	188.3
[M+Na-2H]-	273.97671	149.1
[M]+	253.00149	141.7
[M]-	253.00259	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe