CID 3055071

Brn 1649993

Structural Information

Molecular Formula
C17H26N2OS
SMILES
CCCCOC1=CC=C(C=C1)C(=S)NCCN2CCCC2
InChI
InChI=1S/C17H26N2OS/c1-2-3-14-20-16-8-6-15(7-9-16)17(21)18-10-13-19-11-4-5-12-19/h6-9H,2-5,10-14H2,1H3,(H,18,21)
InChIKey
VBPIIXDTFHDGNV-UHFFFAOYSA-N
Compound name
4-butoxy-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.17657 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.183846 174.9
[M+Na]+ 329.165788 178.7
[M-H]- 305.169294 179.1
[M+NH4]+ 324.210393 190.4
[M+K]+ 345.139728 174.1
[M+H-H2O]+ 289.173830 166.6
[M+HCOO]- 351.174771 190.3
[M+CH3COO]- 365.190421 205.2
[M+Na-2H]- 327.151236 172.7
[M]+ 306.17602142 175.6
[M]- 306.17711858 175.6
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.