CID 4085815

1-(3-(dibutylamino)propyl)-3-phenyl-2-thiourea

Structural Information

Molecular Formula
C18H31N3S
SMILES
CCCCN(CCCC)CCCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C18H31N3S/c1-3-5-14-21(15-6-4-2)16-10-13-19-18(22)20-17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H2,19,20,22)
InChIKey
IYINLXVXEWSLLF-UHFFFAOYSA-N
Compound name
1-[3-(dibutylamino)propyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

321.22388 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.23116 180.9
[M+Na]+ 344.21310 182.2
[M-H]- 320.21660 183.9
[M+NH4]+ 339.25770 195.2
[M+K]+ 360.18704 178.0
[M+H-H2O]+ 304.22114 171.8
[M+HCOO]- 366.22208 199.5
[M+CH3COO]- 380.23773 218.9
[M+Na-2H]- 342.19855 180.7
[M]+ 321.22333 183.5
[M]- 321.22443 183.5
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