CID 3038195

P-butoxy-n-(3-morpholinopropyl)thiobenzamide

Structural Information

Molecular Formula
C18H28N2O2S
SMILES
CCCCOC1=CC=C(C=C1)C(=S)NCCCN2CCOCC2
InChI
InChI=1S/C18H28N2O2S/c1-2-3-13-22-17-7-5-16(6-8-17)18(23)19-9-4-10-20-11-14-21-15-12-20/h5-8H,2-4,9-15H2,1H3,(H,19,23)
InChIKey
PLGJWEMVAYXVMM-UHFFFAOYSA-N
Compound name
4-butoxy-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.18716 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19444 181.6
[M+Na]+ 359.17638 183.7
[M-H]- 335.17988 185.6
[M+NH4]+ 354.22098 192.4
[M+K]+ 375.15032 180.3
[M+H-H2O]+ 319.18442 172.3
[M+HCOO]- 381.18536 193.8
[M+CH3COO]- 395.20101 210.8
[M+Na-2H]- 357.16183 181.4
[M]+ 336.18661 182.2
[M]- 336.18771 182.2
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.