CID 2763582

2-amino-1-[4-(methylsulfonyl)phenyl]-1-ethanone hydrochloride

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN
InChI
InChI=1S/C9H11NO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6,10H2,1H3
InChIKey
ZOWYIJIPISRPQA-UHFFFAOYSA-N
Compound name
2-amino-1-(4-methylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

213.04596 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 143.3
[M+Na]+ 236.03518 151.4
[M-H]- 212.03868 146.9
[M+NH4]+ 231.07978 161.9
[M+K]+ 252.00912 148.5
[M+H-H2O]+ 196.04322 137.5
[M+HCOO]- 258.04416 161.5
[M+CH3COO]- 272.05981 185.2
[M+Na-2H]- 234.02063 146.5
[M]+ 213.04541 145.0
[M]- 213.04651 145.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe