CID 3005196

Nsc681626

Structural Information

Molecular Formula
C17H22N6OS3
SMILES
CCCCNC(=S)NC1=NC(=CS1)C(=O)NNC(=S)NCC2=CC=CC=C2
InChI
InChI=1S/C17H22N6OS3/c1-2-3-9-18-15(25)21-17-20-13(11-27-17)14(24)22-23-16(26)19-10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H,22,24)(H2,19,23,26)(H2,18,20,21,25)
InChIKey
WRZXDXQMWHBAKS-UHFFFAOYSA-N
Compound name
1-benzyl-3-[[2-(butylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1017 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10898 190.0
[M+Na]+ 445.09092 192.3
[M-H]- 421.09442 192.6
[M+NH4]+ 440.13552 199.2
[M+K]+ 461.06486 183.3
[M+H-H2O]+ 405.09896 180.9
[M+HCOO]- 467.09990 197.9
[M+CH3COO]- 481.11555 230.1
[M+Na-2H]- 443.07637 191.1
[M]+ 422.10115 187.7
[M]- 422.10225 187.7
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.