CID 3038196

32412-32-1

Structural Information

Molecular Formula
C18H28N2OS
SMILES
CCCCOC1=CC=C(C=C1)C(=S)NCCCN2CCCC2
InChI
InChI=1S/C18H28N2OS/c1-2-3-15-21-17-9-7-16(8-10-17)18(22)19-11-6-14-20-12-4-5-13-20/h7-10H,2-6,11-15H2,1H3,(H,19,22)
InChIKey
VZDAUYHVYGXFAX-UHFFFAOYSA-N
Compound name
4-butoxy-N-(3-pyrrolidin-1-ylpropyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.19223 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19951 179.2
[M+Na]+ 343.18145 182.5
[M-H]- 319.18495 183.1
[M+NH4]+ 338.22605 194.1
[M+K]+ 359.15539 177.7
[M+H-H2O]+ 303.18949 170.7
[M+HCOO]- 365.19043 194.2
[M+CH3COO]- 379.20608 208.2
[M+Na-2H]- 341.16690 176.5
[M]+ 320.19168 180.2
[M]- 320.19278 180.2
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.