CID 201365

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

Structural Information

Molecular Formula
C14H23NO3S
SMILES
CCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)C
InChI
InChI=1S/C14H23NO3S/c1-3-4-5-6-9-18-14-8-7-13(15)10-12(14)11-19(2,16)17/h7-8,10H,3-6,9,11,15H2,1-2H3
InChIKey
PTEJJLWZZKHJPX-UHFFFAOYSA-N
Compound name
4-hexoxy-3-(methylsulfonylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.13986 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14714 166.0
[M+Na]+ 308.12908 172.8
[M-H]- 284.13258 168.9
[M+NH4]+ 303.17368 182.1
[M+K]+ 324.10302 168.8
[M+H-H2O]+ 268.13712 159.3
[M+HCOO]- 330.13806 183.3
[M+CH3COO]- 344.15371 201.6
[M+Na-2H]- 306.11453 167.3
[M]+ 285.13931 171.2
[M]- 285.14041 171.2
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.