CID 3041715

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

Structural Information

Molecular Formula
C16H27NOS
SMILES
CCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O
InChI
InChI=1S/C16H27NOS/c1-5-6-11-17-13(4)16(18)14-7-9-15(10-8-14)19-12(2)3/h7-10,12-13,16-18H,5-6,11H2,1-4H3
InChIKey
AXKKHMLAVVJOTQ-UHFFFAOYSA-N
Compound name
2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

281.18134 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.18862 169.6
[M+Na]+ 304.17056 172.7
[M-H]- 280.17406 170.8
[M+NH4]+ 299.21516 185.0
[M+K]+ 320.14450 169.1
[M+H-H2O]+ 264.17860 162.6
[M+HCOO]- 326.17954 183.0
[M+CH3COO]- 340.19519 204.1
[M+Na-2H]- 302.15601 166.8
[M]+ 281.18079 171.5
[M]- 281.18189 171.5
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.