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 171.6
[M+Na]+ 320.16546 176.7
[M-H]- 296.16896 173.9
[M+NH4]+ 315.21006 187.2
[M+K]+ 336.13940 172.5
[M+H-H2O]+ 280.17350 164.2
[M+HCOO]- 342.17444 188.3
[M+CH3COO]- 356.19009 206.7
[M+Na-2H]- 318.15091 169.8
[M]+ 297.17569 176.6
[M]- 297.17679 176.6
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.