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

26
Patents

213.04596 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.053236 143.3
[M+Na]+ 236.035178 151.4
[M-H]- 212.038684 146.9
[M+NH4]+ 231.079783 161.9
[M+K]+ 252.009118 148.5
[M+H-H2O]+ 196.043220 137.5
[M+HCOO]- 258.044161 161.5
[M+CH3COO]- 272.059811 185.2
[M+Na-2H]- 234.020626 146.5
[M]+ 213.04541142 145.0
[M]- 213.04650858 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