CID 3005199

Nsc681629

Structural Information

Molecular Formula
C18H28N6OS3
SMILES
C1CCC(CC1)NC(=S)NC2=NC(=CS2)C(=O)NNC(=S)NC3CCCCC3
InChI
InChI=1S/C18H28N6OS3/c25-15(23-24-17(27)20-13-9-5-2-6-10-13)14-11-28-18(21-14)22-16(26)19-12-7-3-1-4-8-12/h11-13H,1-10H2,(H,23,25)(H2,20,24,27)(H2,19,21,22,26)
InChIKey
ZDIZCNVVSWLBPD-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[4-[(cyclohexylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.14868 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.15596 188.6
[M+Na]+ 463.13790 186.6
[M-H]- 439.14140 191.9
[M+NH4]+ 458.18250 196.5
[M+K]+ 479.11184 179.0
[M+H-H2O]+ 423.14594 180.6
[M+HCOO]- 485.14688 190.4
[M+CH3COO]- 499.16253 231.4
[M+Na-2H]- 461.12335 188.6
[M]+ 440.14813 177.8
[M]- 440.14923 177.8
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.