CID 10357071

3-tert-butyl-6-[(2-ethylhexyl)thio]aniline

Structural Information

Molecular Formula
C18H31NS
SMILES
CCCCC(CC)CSC1=C(C=C(C=C1)C(C)(C)C)N
InChI
InChI=1S/C18H31NS/c1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5/h10-12,14H,6-9,13,19H2,1-5H3
InChIKey
AVLSDPRGRUUKBD-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

293.2177 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.22498 176.3
[M+Na]+ 316.20692 186.3
[M+NH4]+ 311.25152 184.4
[M+K]+ 332.18086 177.1
[M-H]- 292.21042 178.9
[M+Na-2H]- 314.19237 180.3
[M]+ 293.21715 179.0
[M]- 293.21825 179.0
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

patents stripe