CID 3057103

3-butyl-1-(p-dimethylaminophenyl)-2-thiourea

Structural Information

Molecular Formula
C13H21N3S
SMILES
CCCCNC(=S)NC1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C13H21N3S/c1-4-5-10-14-13(17)15-11-6-8-12(9-7-11)16(2)3/h6-9H,4-5,10H2,1-3H3,(H2,14,15,17)
InChIKey
PFZVISDAVMGXIV-UHFFFAOYSA-N
Compound name
1-butyl-3-[4-(dimethylamino)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.14561 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15289 159.5
[M+Na]+ 274.13483 163.9
[M-H]- 250.13833 164.0
[M+NH4]+ 269.17943 177.1
[M+K]+ 290.10877 160.9
[M+H-H2O]+ 234.14287 151.7
[M+HCOO]- 296.14381 179.8
[M+CH3COO]- 310.15946 205.1
[M+Na-2H]- 272.12028 161.0
[M]+ 251.14506 160.8
[M]- 251.14616 160.8
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.