CID 9579461

127142-21-6

Structural Information

Molecular Formula
C14H20N6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1CCCC1)/C2=CC=CC=N2
InChI
InChI=1S/C14H20N6S2/c1-10(12-8-4-5-9-15-12)17-19-14(22)20-18-13(21)16-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H2,16,18,21)(H2,19,20,22)/b17-10+
InChIKey
NWIGGJNBNLBREV-LICLKQGHSA-N
Compound name
1-cyclopentyl-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.11908 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12636 173.4
[M+Na]+ 359.10830 175.2
[M-H]- 335.11180 178.3
[M+NH4]+ 354.15290 186.7
[M+K]+ 375.08224 169.9
[M+H-H2O]+ 319.11634 164.3
[M+HCOO]- 381.11728 187.2
[M+CH3COO]- 395.13293 216.9
[M+Na-2H]- 357.09375 174.1
[M]+ 336.11853 168.4
[M]- 336.11963 168.4
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.