CID 201330

5819-55-6

Structural Information

Molecular Formula
C17H29NOS
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CSCC
InChI
InChI=1S/C17H29NOS/c1-3-5-6-7-8-9-12-19-17-11-10-16(18)13-15(17)14-20-4-2/h10-11,13H,3-9,12,14,18H2,1-2H3
InChIKey
JPCOHKDTPSFPMW-UHFFFAOYSA-N
Compound name
3-(ethylsulfanylmethyl)-4-octoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.197 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.20428 173.0
[M+Na]+ 318.18622 183.4
[M+NH4]+ 313.23082 181.0
[M+K]+ 334.16016 173.0
[M-H]- 294.18972 176.0
[M+Na-2H]- 316.17167 177.3
[M]+ 295.19645 175.8
[M]- 295.19755 175.8
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.