CID 201898

Ethanethiol, 2-((3-phenylpropyl)amino)-

Structural Information

Molecular Formula
C11H17NS
SMILES
C1=CC=C(C=C1)CCCNCCS
InChI
InChI=1S/C11H17NS/c13-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2
InChIKey
RBVWPBQBBAPURH-UHFFFAOYSA-N
Compound name
2-(3-phenylpropylamino)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10817 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.11545 142.4
[M+Na]+ 218.09739 148.3
[M-H]- 194.10089 145.6
[M+NH4]+ 213.14199 162.1
[M+K]+ 234.07133 144.8
[M+H-H2O]+ 178.10543 135.9
[M+HCOO]- 240.10637 161.9
[M+CH3COO]- 254.12202 186.1
[M+Na-2H]- 216.08284 146.6
[M]+ 195.10762 144.4
[M]- 195.10872 144.4
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.