CID 201336

5819-61-4

Structural Information

Molecular Formula
C16H27NO2S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CS(=O)C
InChI
InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-11-19-16-10-9-15(17)12-14(16)13-20(2)18/h9-10,12H,3-8,11,13,17H2,1-2H3
InChIKey
JYPBDKXGXTWJTH-UHFFFAOYSA-N
Compound name
3-(methylsulfinylmethyl)-4-octoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.17624 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18352 172.0
[M+Na]+ 320.16546 181.7
[M+NH4]+ 315.21006 179.0
[M+K]+ 336.13940 172.8
[M-H]- 296.16896 173.9
[M+Na-2H]- 318.15091 175.5
[M]+ 297.17569 174.2
[M]- 297.17679 174.2
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.