CID 201341

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

Structural Information

Molecular Formula
C16H27NO3S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)C
InChI
InChI=1S/C16H27NO3S/c1-3-4-5-6-7-8-11-20-16-10-9-15(17)12-14(16)13-21(2,18)19/h9-10,12H,3-8,11,13,17H2,1-2H3
InChIKey
HQDQUGNEIKZWRM-UHFFFAOYSA-N
Compound name
3-(methylsulfonylmethyl)-4-octoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.17117 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17845 176.0
[M+Na]+ 336.16039 185.3
[M+NH4]+ 331.20499 182.1
[M+K]+ 352.13433 177.1
[M-H]- 312.16389 176.7
[M+Na-2H]- 334.14584 179.2
[M]+ 313.17062 177.8
[M]- 313.17172 177.8
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.