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

8
Patents

298.15036 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.157636 171.4
[M+Na]+ 321.139578 175.2
[M-H]- 297.143084 178.3
[M+NH4]+ 316.184183 186.7
[M+K]+ 337.113518 170.4
[M+H-H2O]+ 281.147620 162.6
[M+HCOO]- 343.148561 190.9
[M+CH3COO]- 357.164211 209.5
[M+Na-2H]- 319.125026 173.5
[M]+ 298.14981142 172.4
[M]- 298.15090858 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