CID 3038346

Urea, 1-(p-butoxyphenyl)-3-(4-methoxy-3-piperidinomethylphenyl)-2-thio-, hydrochloride

Structural Information

Molecular Formula
C24H33N3O2S
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC)CN3CCCCC3
InChI
InChI=1S/C24H33N3O2S/c1-3-4-16-29-22-11-8-20(9-12-22)25-24(30)26-21-10-13-23(28-2)19(17-21)18-27-14-6-5-7-15-27/h8-13,17H,3-7,14-16,18H2,1-2H3,(H2,25,26,30)
InChIKey
VZWBJKOUSFMSEX-UHFFFAOYSA-N
Compound name
1-(4-butoxyphenyl)-3-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.22934 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.23662 203.3
[M+Na]+ 450.21856 204.7
[M-H]- 426.22206 209.5
[M+NH4]+ 445.26316 211.1
[M+K]+ 466.19250 198.5
[M+H-H2O]+ 410.22660 192.3
[M+HCOO]- 472.22754 216.6
[M+CH3COO]- 486.24319 231.2
[M+Na-2H]- 448.20401 201.8
[M]+ 427.22879 202.7
[M]- 427.22989 202.7
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.