CID 4246480

1-benzyl-1-butyl-3-phenyl-2-thiourea

Structural Information

Molecular Formula
C18H22N2S
SMILES
CCCCN(CC1=CC=CC=C1)C(=S)NC2=CC=CC=C2
InChI
InChI=1S/C18H22N2S/c1-2-3-14-20(15-16-10-6-4-7-11-16)18(21)19-17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3,(H,19,21)
InChIKey
VDFUCSQUJYZLAZ-UHFFFAOYSA-N
Compound name
1-benzyl-1-butyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

298.15036 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15764 171.4
[M+Na]+ 321.13958 175.2
[M-H]- 297.14308 178.3
[M+NH4]+ 316.18418 186.7
[M+K]+ 337.11352 170.4
[M+H-H2O]+ 281.14762 162.6
[M+HCOO]- 343.14856 190.9
[M+CH3COO]- 357.16421 209.5
[M+Na-2H]- 319.12503 173.5
[M]+ 298.14981 172.4
[M]- 298.15091 172.4
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

patents stripe