CID 3033461

Benzamide, p-isobutoxy-n-(2-pyrrolidinylethyl)thio-

Structural Information

Molecular Formula
C17H26N2OS
SMILES
CC(C)COC1=CC=C(C=C1)C(=S)NCCN2CCCC2
InChI
InChI=1S/C17H26N2OS/c1-14(2)13-20-16-7-5-15(6-8-16)17(21)18-9-12-19-10-3-4-11-19/h5-8,14H,3-4,9-13H2,1-2H3,(H,18,21)
InChIKey
KWQZWNGATIUUFZ-UHFFFAOYSA-N
Compound name
4-(2-methylpropoxy)-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

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.183846 175.6
[M+Na]+ 329.165788 179.0
[M-H]- 305.169294 179.9
[M+NH4]+ 324.210393 191.0
[M+K]+ 345.139728 175.0
[M+H-H2O]+ 289.173830 167.4
[M+HCOO]- 351.174771 189.9
[M+CH3COO]- 365.190421 206.0
[M+Na-2H]- 327.151236 172.3
[M]+ 306.17602142 175.7
[M]- 306.17711858 175.7
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.