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]+ 307.18385 175.6
[M+Na]+ 329.16579 179.0
[M-H]- 305.16929 179.9
[M+NH4]+ 324.21039 191.0
[M+K]+ 345.13973 175.0
[M+H-H2O]+ 289.17383 167.4
[M+HCOO]- 351.17477 189.9
[M+CH3COO]- 365.19042 206.0
[M+Na-2H]- 327.15124 172.3
[M]+ 306.17602 175.7
[M]- 306.17712 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.