CID 22316744

4-methanesulfonyl-3-methoxyaniline

Structural Information

Molecular Formula
C8H11NO3S
SMILES
COC1=C(C=CC(=C1)N)S(=O)(=O)C
InChI
InChI=1S/C8H11NO3S/c1-12-7-5-6(9)3-4-8(7)13(2,10)11/h3-5H,9H2,1-2H3
InChIKey
LAYYXXQNPGIKED-UHFFFAOYSA-N
Compound name
3-methoxy-4-methylsulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

201.04596 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.05324 139.3
[M+Na]+ 224.03518 148.7
[M-H]- 200.03868 143.4
[M+NH4]+ 219.07978 158.8
[M+K]+ 240.00912 146.2
[M+H-H2O]+ 184.04322 133.8
[M+HCOO]- 246.04416 158.6
[M+CH3COO]- 260.05981 183.5
[M+Na-2H]- 222.02063 143.5
[M]+ 201.04541 142.3
[M]- 201.04651 142.3
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