CID 3004404

Nsc650816

Structural Information

Molecular Formula
C21H23N5OS2
SMILES
CCCNC(=S)NNC(=O)CSC1=NC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H23N5OS2/c1-2-13-22-20(28)26-25-17(27)14-29-21-23-18(15-9-5-3-6-10-15)19(24-21)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,24)(H,25,27)(H2,22,26,28)
InChIKey
YBWWXYYYMOZLFA-UHFFFAOYSA-N
Compound name
1-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-3-propylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1344 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14168 195.0
[M+Na]+ 448.12362 199.6
[M-H]- 424.12712 200.1
[M+NH4]+ 443.16822 203.2
[M+K]+ 464.09756 190.6
[M+H-H2O]+ 408.13166 185.9
[M+HCOO]- 470.13260 206.4
[M+CH3COO]- 484.14825 201.9
[M+Na-2H]- 446.10907 194.8
[M]+ 425.13385 194.6
[M]- 425.13495 194.6
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.