CID 3002049

1,3-bis(4-octoxyphenyl)thiourea

Structural Information

Molecular Formula
C29H44N2O2S
SMILES
CCCCCCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCCCCCCCC
InChI
InChI=1S/C29H44N2O2S/c1-3-5-7-9-11-13-23-32-27-19-15-25(16-20-27)30-29(34)31-26-17-21-28(22-18-26)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3,(H2,30,31,34)
InChIKey
JSEZTXBYRVWCHL-UHFFFAOYSA-N
Compound name
1,3-bis(4-octoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

484.31235 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.31963 223.8
[M+Na]+ 507.30157 223.7
[M-H]- 483.30507 227.5
[M+NH4]+ 502.34617 231.0
[M+K]+ 523.27551 216.3
[M+H-H2O]+ 467.30961 212.7
[M+HCOO]- 529.31055 239.4
[M+CH3COO]- 543.32620 244.8
[M+Na-2H]- 505.28702 220.3
[M]+ 484.31180 230.7
[M]- 484.31290 230.7
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.