CID 51342018

1215310-75-0

Structural Information

Molecular Formula

C₉H₇F₃O₃S

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C=O)C(F)(F)F

InChI

InChI=1S/C9H7F3O3S/c1-16(14,15)7-3-2-6(5-13)8(4-7)9(10,11)12/h2-5H,1H3

InChIKey

KKZHDYBLTHETMS-UHFFFAOYSA-N

Compound name

4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 252.0068 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]+	253.01408	158.4
[M+Na]+	274.99602	166.7
[M+NH4]+	270.04062	162.8
[M+K]+	290.96996	160.9
[M-H]-	250.99952	153.8
[M+Na-2H]-	272.98147	160.7
[M]+	252.00625	158.4
[M]-	252.00735	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe