CID 3041731

Benzyl alcohol, alpha-(1-(butylamino)propyl)-4-(ethylthio)-, hydrochloride

Structural Information

Molecular Formula
C16H27NOS
SMILES
CCCCNC(CC)C(C1=CC=C(C=C1)SCC)O
InChI
InChI=1S/C16H27NOS/c1-4-7-12-17-15(5-2)16(18)13-8-10-14(11-9-13)19-6-3/h8-11,15-18H,4-7,12H2,1-3H3
InChIKey
QLOBMKBTBYYOQX-UHFFFAOYSA-N
Compound name
2-(butylamino)-1-(4-ethylsulfanylphenyl)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

281.18134 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.18862 169.3
[M+Na]+ 304.17056 172.6
[M-H]- 280.17406 170.4
[M+NH4]+ 299.21516 184.8
[M+K]+ 320.14450 168.4
[M+H-H2O]+ 264.17860 162.1
[M+HCOO]- 326.17954 183.7
[M+CH3COO]- 340.19519 203.2
[M+Na-2H]- 302.15601 167.5
[M]+ 281.18079 171.7
[M]- 281.18189 171.7
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.