CID 201338

M-toluidine, 4-butoxy-alpha-(methylsulfonyl)-

Structural Information

Molecular Formula
C12H19NO3S
SMILES
CCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)C
InChI
InChI=1S/C12H19NO3S/c1-3-4-7-16-12-6-5-11(13)8-10(12)9-17(2,14)15/h5-6,8H,3-4,7,9,13H2,1-2H3
InChIKey
LHRINDKYTZABEV-UHFFFAOYSA-N
Compound name
4-butoxy-3-(methylsulfonylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.10855 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.115826 157.2
[M+Na]+ 280.097768 164.8
[M-H]- 256.101274 160.5
[M+NH4]+ 275.142373 174.4
[M+K]+ 296.071708 161.3
[M+H-H2O]+ 240.105810 150.8
[M+HCOO]- 302.106751 175.2
[M+CH3COO]- 316.122401 195.5
[M+Na-2H]- 278.083216 159.4
[M]+ 257.10800142 161.6
[M]- 257.10909858 161.6
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

No patent data available for this compound.