CID 3041721

Benzyl alcohol, 4-(methylthio)-alpha-(1-(octylamino)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C18H31NOS
SMILES
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC)O
InChI
InChI=1S/C18H31NOS/c1-4-5-6-7-8-9-14-19-15(2)18(20)16-10-12-17(21-3)13-11-16/h10-13,15,18-20H,4-9,14H2,1-3H3
InChIKey
WNGLRAPNRFQYBW-UHFFFAOYSA-N
Compound name
1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

309.21265 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21993 178.0
[M+Na]+ 332.20187 180.5
[M-H]- 308.20537 178.7
[M+NH4]+ 327.24647 192.3
[M+K]+ 348.17581 175.8
[M+H-H2O]+ 292.20991 170.5
[M+HCOO]- 354.21085 191.7
[M+CH3COO]- 368.22650 209.1
[M+Na-2H]- 330.18732 175.3
[M]+ 309.21210 181.1
[M]- 309.21320 181.1
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