CID 2761084

2-chloro-4-(methylsulfonyl)benzaldehyde

Structural Information

Molecular Formula

C₈H₇ClO₃S

SMILES

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

InChI

InChI=1S/C8H7ClO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3

InChIKey

FSZMGEPPBLUUFS-UHFFFAOYSA-N

Compound name

2-chloro-4-methylsulfonylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 217.98044 Da
Monoisotopic Mass: 1.2
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]+	218.987716	138.7
[M+Na]+	240.969658	150.1
[M-H]-	216.973164	143.7
[M+NH4]+	236.014263	159.1
[M+K]+	256.943598	145.8
[M+H-H2O]+	200.977700	134.8
[M+HCOO]-	262.978641	153.5
[M+CH3COO]-	276.994291	182.1
[M+Na-2H]-	238.955106	143.2
[M]+	217.97989142	144.8
[M]-	217.98098858	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe