CID 3042894

4-((1-methylethyl)thio)-alpha-(1-(octylamino)propyl)benzenemethanol hydrochloride

Structural Information

Molecular Formula
C21H37NOS
SMILES
CCCCCCCCNC(CC)C(C1=CC=C(C=C1)SC(C)C)O
InChI
InChI=1S/C21H37NOS/c1-5-7-8-9-10-11-16-22-20(6-2)21(23)18-12-14-19(15-13-18)24-17(3)4/h12-15,17,20-23H,5-11,16H2,1-4H3
InChIKey
NRJRNOHFLRAGNJ-UHFFFAOYSA-N
Compound name
2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

351.25958 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.26686 191.5
[M+Na]+ 374.24880 192.3
[M-H]- 350.25230 191.6
[M+NH4]+ 369.29340 204.0
[M+K]+ 390.22274 187.5
[M+H-H2O]+ 334.25684 183.5
[M+HCOO]- 396.25778 203.2
[M+CH3COO]- 410.27343 218.8
[M+Na-2H]- 372.23425 186.2
[M]+ 351.25903 195.1
[M]- 351.26013 195.1
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