CID 79278

5339-62-8

Structural Information

Molecular Formula
C9H13NO3S
SMILES
CCS(=O)(=O)C1=CC(=C(C=C1)OC)N
InChI
InChI=1S/C9H13NO3S/c1-3-14(11,12)7-4-5-9(13-2)8(10)6-7/h4-6H,3,10H2,1-2H3
InChIKey
XDLWNEUYUGKDTC-UHFFFAOYSA-N
Compound name
5-ethylsulfonyl-2-methoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

215.06161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06889 143.8
[M+Na]+ 238.05083 152.8
[M-H]- 214.05433 147.7
[M+NH4]+ 233.09543 162.8
[M+K]+ 254.02477 150.0
[M+H-H2O]+ 198.05887 138.1
[M+HCOO]- 260.05981 162.8
[M+CH3COO]- 274.07546 186.5
[M+Na-2H]- 236.03628 147.5
[M]+ 215.06106 147.1
[M]- 215.06216 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe