CID 3042872

Brn 2740851

Structural Information

Molecular Formula
C18H31NOS
SMILES
CCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O
InChI
InChI=1S/C18H31NOS/c1-5-6-7-8-13-19-15(4)18(20)16-9-11-17(12-10-16)21-14(2)3/h9-12,14-15,18-20H,5-8,13H2,1-4H3
InChIKey
SKRMSEQRBCTDLN-UHFFFAOYSA-N
Compound name
2-(hexylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

309.21265 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21993 178.4
[M+Na]+ 332.20187 180.6
[M-H]- 308.20537 179.2
[M+NH4]+ 327.24647 192.7
[M+K]+ 348.17581 176.5
[M+H-H2O]+ 292.20991 171.0
[M+HCOO]- 354.21085 191.1
[M+CH3COO]- 368.22650 210.0
[M+Na-2H]- 330.18732 174.6
[M]+ 309.21210 181.0
[M]- 309.21320 181.0
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