CID 71758061

2-chloro-6-methanesulfonylbenzaldehyde

Structural Information

Molecular Formula

C₈H₇ClO₃S

SMILES

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

InChI

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

InChIKey

GZYLETUVWATVLD-UHFFFAOYSA-N

Compound name

2-chloro-6-methylsulfonylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
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]+	218.98772	138.7
[M+Na]+	240.96966	150.1
[M-H]-	216.97316	143.7
[M+NH4]+	236.01426	159.1
[M+K]+	256.94360	145.8
[M+H-H2O]+	200.97770	134.8
[M+HCOO]-	262.97864	153.5
[M+CH3COO]-	276.99429	182.1
[M+Na-2H]-	238.95511	143.2
[M]+	217.97989	144.8
[M]-	217.98099	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe