CID 3002048

1-(4-ethoxyphenyl)-3-(4-hexoxyphenyl)thiourea

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
CCCCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCC
InChI
InChI=1S/C21H28N2O2S/c1-3-5-6-7-16-25-20-14-10-18(11-15-20)23-21(26)22-17-8-12-19(13-9-17)24-4-2/h8-15H,3-7,16H2,1-2H3,(H2,22,23,26)
InChIKey
UVVFONAVVPUKJV-UHFFFAOYSA-N
Compound name
1-(4-ethoxyphenyl)-3-(4-hexoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.18716 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 190.5
[M+Na]+ 395.17638 194.1
[M-H]- 371.17988 196.0
[M+NH4]+ 390.22098 202.5
[M+K]+ 411.15032 188.4
[M+H-H2O]+ 355.18442 181.1
[M+HCOO]- 417.18536 208.8
[M+CH3COO]- 431.20101 221.5
[M+Na-2H]- 393.16183 190.7
[M]+ 372.18661 194.7
[M]- 372.18771 194.7
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.