CID 3001986

1,3-bis(4-isobutoxyphenyl)thiourea

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
CC(C)COC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCC(C)C
InChI
InChI=1S/C21H28N2O2S/c1-15(2)13-24-19-9-5-17(6-10-19)22-21(26)23-18-7-11-20(12-8-18)25-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H2,22,23,26)
InChIKey
POJFSTPIFUHNIH-UHFFFAOYSA-N
Compound name
1,3-bis[4-(2-methylpropoxy)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
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 191.7
[M+Na]+ 395.17638 194.6
[M-H]- 371.17988 197.3
[M+NH4]+ 390.22098 203.4
[M+K]+ 411.15032 190.2
[M+H-H2O]+ 355.18442 182.6
[M+HCOO]- 417.18536 207.9
[M+CH3COO]- 431.20101 223.2
[M+Na-2H]- 393.16183 189.7
[M]+ 372.18661 194.8
[M]- 372.18771 194.8
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

patents stripe