CID 3042892

Alpha-(1-(butylamino)propyl)-4-((1-methylethyl)thio)benzenemethanol hydrochloride

Structural Information

Molecular Formula
C17H29NOS
SMILES
CCCCNC(CC)C(C1=CC=C(C=C1)SC(C)C)O
InChI
InChI=1S/C17H29NOS/c1-5-7-12-18-16(6-2)17(19)14-8-10-15(11-9-14)20-13(3)4/h8-11,13,16-19H,5-7,12H2,1-4H3
InChIKey
GYOXDOGAODPQTK-UHFFFAOYSA-N
Compound name
2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)butan-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 174.0
[M+Na]+ 318.18622 176.7
[M-H]- 294.18972 175.0
[M+NH4]+ 313.23082 188.9
[M+K]+ 334.16016 172.8
[M+H-H2O]+ 278.19426 166.8
[M+HCOO]- 340.19520 187.1
[M+CH3COO]- 354.21085 207.1
[M+Na-2H]- 316.17167 170.7
[M]+ 295.19645 176.2
[M]- 295.19755 176.2
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.