CID 3002005

Chembl2387310

Structural Information

Molecular Formula
C23H33N3O2S
SMILES
CCN(CC)CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCC(C)C
InChI
InChI=1S/C23H33N3O2S/c1-5-26(6-2)15-16-27-21-11-7-19(8-12-21)24-23(29)25-20-9-13-22(14-10-20)28-17-18(3)4/h7-14,18H,5-6,15-17H2,1-4H3,(H2,24,25,29)
InChIKey
HSQYVRJHKHVEKA-UHFFFAOYSA-N
Compound name
1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.22934 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.23662 203.9
[M+Na]+ 438.21856 205.3
[M-H]- 414.22206 210.2
[M+NH4]+ 433.26316 214.1
[M+K]+ 454.19250 201.4
[M+H-H2O]+ 398.22660 193.5
[M+HCOO]- 460.22754 221.8
[M+CH3COO]- 474.24319 236.6
[M+Na-2H]- 436.20401 202.0
[M]+ 415.22879 208.7
[M]- 415.22989 208.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.