CID 21323948

919354-60-2

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

CC1=CC(=C(C=C1)C)CS(=O)(=O)N

InChI

InChI=1S/C9H13NO2S/c1-7-3-4-8(2)9(5-7)6-13(10,11)12/h3-5H,6H2,1-2H3,(H2,10,11,12)

InChIKey

CCCUCYFIXUXQDL-UHFFFAOYSA-N

Compound name

(2,5-dimethylphenyl)methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 199.0667 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]+	200.073976	140.4
[M+Na]+	222.055918	149.6
[M-H]-	198.059424	144.3
[M+NH4]+	217.100523	160.1
[M+K]+	238.029858	146.3
[M+H-H2O]+	182.063960	134.9
[M+HCOO]-	244.064901	159.1
[M+CH3COO]-	258.080551	184.3
[M+Na-2H]-	220.041366	143.9
[M]+	199.06615142	142.3
[M]-	199.06724858	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe