CID 3005197

Nsc681627

Structural Information

Molecular Formula
C16H20N6OS3
SMILES
CCCCNC(=S)NC1=NC(=CS1)C(=O)NNC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C16H20N6OS3/c1-2-3-9-17-14(24)20-16-19-12(10-26-16)13(23)21-22-15(25)18-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,21,23)(H2,18,22,25)(H2,17,19,20,24)
InChIKey
FENDGNNVWIJQSB-UHFFFAOYSA-N
Compound name
1-butyl-3-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.08606 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09334 186.5
[M+Na]+ 431.07528 189.3
[M-H]- 407.07878 189.3
[M+NH4]+ 426.11988 196.2
[M+K]+ 447.04922 180.4
[M+H-H2O]+ 391.08332 177.6
[M+HCOO]- 453.08426 194.7
[M+CH3COO]- 467.09991 227.3
[M+Na-2H]- 429.06073 187.9
[M]+ 408.08551 183.9
[M]- 408.08661 183.9
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.