CID 3033515

72004-09-2

Structural Information

Molecular Formula
C16H24N2OS
SMILES
CCCOC1=CC=C(C=C1)C(=S)NCCN2CCCC2
InChI
InChI=1S/C16H24N2OS/c1-2-13-19-15-7-5-14(6-8-15)16(20)17-9-12-18-10-3-4-11-18/h5-8H,2-4,9-13H2,1H3,(H,17,20)
InChIKey
OQJPGWVBZPOFML-UHFFFAOYSA-N
Compound name
4-propoxy-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16095 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.16823 170.6
[M+Na]+ 315.15017 174.8
[M-H]- 291.15367 175.0
[M+NH4]+ 310.19477 186.7
[M+K]+ 331.12411 170.5
[M+H-H2O]+ 275.15821 162.5
[M+HCOO]- 337.15915 186.4
[M+CH3COO]- 351.17480 202.2
[M+Na-2H]- 313.13562 168.9
[M]+ 292.16040 171.0
[M]- 292.16150 171.0
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.