CID 825457

780-90-5

Structural Information

Molecular Formula

C₈H₈F₃NO₃S

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)N

InChI

InChI=1S/C8H8F3NO3S/c1-15-7-3-2-5(4-6(7)12)16(13,14)8(9,10)11/h2-4H,12H2,1H3

InChIKey

PLESGWQBPARRQO-UHFFFAOYSA-N

Compound name

2-methoxy-5-(trifluoromethylsulfonyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 255.0177 Da
Monoisotopic Mass: 2.3
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]+	256.02498	155.3
[M+Na]+	278.00692	162.3
[M+NH4]+	273.05152	159.5
[M+K]+	293.98086	157.6
[M-H]-	254.01042	151.0
[M+Na-2H]-	275.99237	157.5
[M]+	255.01715	155.1
[M]-	255.01825	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe