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 170.7
[M+Na]+ 315.15017 179.8
[M+NH4]+ 310.19477 178.6
[M+K]+ 331.12411 172.4
[M-H]- 291.15367 174.0
[M+Na-2H]- 313.13562 175.6
[M]+ 292.16040 173.1
[M]- 292.16150 173.1
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.