CID 3038322

Urea, 1-(3-(diethylamino)methyl-4-methoxyphenyl)-3-(p-(pentyloxy)phenyl)-2-thio-, hydrochloride

Structural Information

Molecular Formula
C24H35N3O2S
SMILES
CCCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC)CN(CC)CC
InChI
InChI=1S/C24H35N3O2S/c1-5-8-9-16-29-22-13-10-20(11-14-22)25-24(30)26-21-12-15-23(28-4)19(17-21)18-27(6-2)7-3/h10-15,17H,5-9,16,18H2,1-4H3,(H2,25,26,30)
InChIKey
KIMVFNKRUBWJSZ-UHFFFAOYSA-N
Compound name
1-[3-(diethylaminomethyl)-4-methoxyphenyl]-3-(4-pentoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.245 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.25228 207.8
[M+Na]+ 452.23422 210.0
[M-H]- 428.23772 214.3
[M+NH4]+ 447.27882 217.8
[M+K]+ 468.20816 205.3
[M+H-H2O]+ 412.24226 197.3
[M+HCOO]- 474.24320 226.4
[M+CH3COO]- 488.25885 239.9
[M+Na-2H]- 450.21967 205.8
[M]+ 429.24445 213.9
[M]- 429.24555 213.9
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.