CID 63670738

2-ethoxy-4-(methylsulfonyl)aniline

Structural Information

Molecular Formula
C9H13NO3S
SMILES
CCOC1=C(C=CC(=C1)S(=O)(=O)C)N
InChI
InChI=1S/C9H13NO3S/c1-3-13-9-6-7(14(2,11)12)4-5-8(9)10/h4-6H,3,10H2,1-2H3
InChIKey
QNCNXWQZWDDPSH-UHFFFAOYSA-N
Compound name
2-ethoxy-4-methylsulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

215.06161 Da
Monoisotopic Mass

0.8
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