CID 3041736

Brn 2735826

Structural Information

Molecular Formula
C17H29NOS
SMILES
CCCCNC(C)C(C1=CC=C(C=C1)SCC(C)C)O
InChI
InChI=1S/C17H29NOS/c1-5-6-11-18-14(4)17(19)15-7-9-16(10-8-15)20-12-13(2)3/h7-10,13-14,17-19H,5-6,11-12H2,1-4H3
InChIKey
KUEGASBEGHOAOO-UHFFFAOYSA-N
Compound name
2-(butylamino)-1-[4-(2-methylpropylsulfanyl)phenyl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.197 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.20428 173.5
[M+Na]+ 318.18622 182.2
[M+NH4]+ 313.23082 180.9
[M+K]+ 334.16016 174.2
[M-H]- 294.18972 175.4
[M+Na-2H]- 316.17167 176.9
[M]+ 295.19645 175.6
[M]- 295.19755 175.6
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.