CID 3002050

1-(4-butoxyphenyl)-3-(4-chlorophenyl)thiourea

Structural Information

Molecular Formula
C17H19ClN2OS
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H19ClN2OS/c1-2-3-12-21-16-10-8-15(9-11-16)20-17(22)19-14-6-4-13(18)5-7-14/h4-11H,2-3,12H2,1H3,(H2,19,20,22)
InChIKey
JVYWCSZGEONYCP-UHFFFAOYSA-N
Compound name
1-(4-butoxyphenyl)-3-(4-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09067 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09795 176.3
[M+Na]+ 357.07989 182.7
[M-H]- 333.08339 182.6
[M+NH4]+ 352.12449 191.0
[M+K]+ 373.05383 175.7
[M+H-H2O]+ 317.08793 169.0
[M+HCOO]- 379.08887 191.3
[M+CH3COO]- 393.10452 211.1
[M+Na-2H]- 355.06534 177.9
[M]+ 334.09012 180.1
[M]- 334.09122 180.1
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.