CID 59441749

5-(methanesulfonylmethyl)-2-methoxyaniline hydrochloride

Structural Information

Molecular Formula
C9H13NO3S
SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)C)N
InChI
InChI=1S/C9H13NO3S/c1-13-9-4-3-7(5-8(9)10)6-14(2,11)12/h3-5H,6,10H2,1-2H3
InChIKey
IRKPJECEZMJZCT-UHFFFAOYSA-N
Compound name
2-methoxy-5-(methylsulfonylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

215.06161 Da
Monoisotopic Mass

0.5
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

No literature data available for this compound.

Patent stripe

patents stripe