CID 3042919

Benzyl alcohol, alpha-(1-(isopropylamino)ethyl)-4-(isopropylthio)-, hydrochloride

Structural Information

Molecular Formula
C15H25NOS
SMILES
CC(C)NC(C)C(C1=CC=C(C=C1)SC(C)C)O
InChI
InChI=1S/C15H25NOS/c1-10(2)16-12(5)15(17)13-6-8-14(9-7-13)18-11(3)4/h6-12,15-17H,1-5H3
InChIKey
YOTVMXVDJKIXDI-UHFFFAOYSA-N
Compound name
2-(propan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.16568 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.17296 165.2
[M+Na]+ 290.15490 168.4
[M-H]- 266.15840 166.7
[M+NH4]+ 285.19950 181.1
[M+K]+ 306.12884 165.6
[M+H-H2O]+ 250.16294 158.6
[M+HCOO]- 312.16388 177.8
[M+CH3COO]- 326.17953 202.1
[M+Na-2H]- 288.14035 161.8
[M]+ 267.16513 166.1
[M]- 267.16623 166.1
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

No patent data available for this compound.