CID 3005195

Nsc681625

Structural Information

Molecular Formula
C16H26N6OS3
SMILES
CCCCNC(=S)NC1=NC(=CS1)C(=O)NNC(=S)NC2CCCCC2
InChI
InChI=1S/C16H26N6OS3/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/h10-11H,2-9H2,1H3,(H,21,23)(H2,18,22,25)(H2,17,19,20,24)
InChIKey
RPWYEFSLVRZVPI-UHFFFAOYSA-N
Compound name
1-butyl-3-[4-[(cyclohexylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.13303 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14031 186.5
[M+Na]+ 437.12225 186.3
[M-H]- 413.12575 187.9
[M+NH4]+ 432.16685 195.7
[M+K]+ 453.09619 178.4
[M+H-H2O]+ 397.13029 177.9
[M+HCOO]- 459.13123 190.7
[M+CH3COO]- 473.14688 228.5
[M+Na-2H]- 435.10770 186.0
[M]+ 414.13248 180.3
[M]- 414.13358 180.3
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.