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]+ 258.11583 157.2
[M+Na]+ 280.09777 164.8
[M-H]- 256.10127 160.5
[M+NH4]+ 275.14237 174.4
[M+K]+ 296.07171 161.3
[M+H-H2O]+ 240.10581 150.8
[M+HCOO]- 302.10675 175.2
[M+CH3COO]- 316.12240 195.5
[M+Na-2H]- 278.08322 159.4
[M]+ 257.10800 161.6
[M]- 257.10910 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.