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]+ 415.140306 186.5
[M+Na]+ 437.122248 186.3
[M-H]- 413.125754 187.9
[M+NH4]+ 432.166853 195.7
[M+K]+ 453.096188 178.4
[M+H-H2O]+ 397.130290 177.9
[M+HCOO]- 459.131231 190.7
[M+CH3COO]- 473.146881 228.5
[M+Na-2H]- 435.107696 186.0
[M]+ 414.13248142 180.3
[M]- 414.13357858 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.