CID 4175593

4-(trifluoromethylsulfonyl)benzaldehyde

Structural Information

Molecular Formula

C₈H₅F₃O₃S

SMILES

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

InChI

InChI=1S/C8H5F3O3S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-5H

InChIKey

PQZFIZUQWVOSSF-UHFFFAOYSA-N

Compound name

4-(trifluoromethylsulfonyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 237.99115 Da
Monoisotopic Mass: 2.1
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]+	238.99843	141.7
[M+Na]+	260.98037	152.0
[M-H]-	236.98387	142.2
[M+NH4]+	256.02497	159.9
[M+K]+	276.95431	148.6
[M+H-H2O]+	220.98841	134.1
[M+HCOO]-	282.98935	156.3
[M+CH3COO]-	297.00500	185.1
[M+Na-2H]-	258.96582	146.4
[M]+	237.99060	141.4
[M]-	237.99170	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe