CID 3038314

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

Structural Information

Molecular Formula
C25H37N3O2S
SMILES
CCCCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC)CN(CC)CC
InChI
InChI=1S/C25H37N3O2S/c1-5-8-9-10-17-30-23-14-11-21(12-15-23)26-25(31)27-22-13-16-24(29-4)20(18-22)19-28(6-2)7-3/h11-16,18H,5-10,17,19H2,1-4H3,(H2,26,27,31)
InChIKey
WTDBWPLSDDHCFO-UHFFFAOYSA-N
Compound name
1-[3-(diethylaminomethyl)-4-methoxyphenyl]-3-(4-hexoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.26065 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.26793 212.0
[M+Na]+ 466.24987 213.7
[M-H]- 442.25337 218.2
[M+NH4]+ 461.29447 221.5
[M+K]+ 482.22381 208.8
[M+H-H2O]+ 426.25791 201.3
[M+HCOO]- 488.25885 230.2
[M+CH3COO]- 502.27450 242.8
[M+Na-2H]- 464.23532 209.6
[M]+ 443.26010 218.5
[M]- 443.26120 218.5
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.