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]+ 335.097946 176.3
[M+Na]+ 357.079888 182.7
[M-H]- 333.083394 182.6
[M+NH4]+ 352.124493 191.0
[M+K]+ 373.053828 175.7
[M+H-H2O]+ 317.087930 169.0
[M+HCOO]- 379.088871 191.3
[M+CH3COO]- 393.104521 211.1
[M+Na-2H]- 355.065336 177.9
[M]+ 334.09012142 180.1
[M]- 334.09121858 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.