CID 9554760

Chembl77927

Structural Information

Molecular Formula
C11H16N6S2
SMILES
C/C(=N\NC(=S)NNC(=S)N(C)C)/C1=CC=CC=N1
InChI
InChI=1S/C11H16N6S2/c1-8(9-6-4-5-7-12-9)13-14-10(18)15-16-11(19)17(2)3/h4-7H,1-3H3,(H,16,19)(H2,14,15,18)/b13-8+
InChIKey
RPMMBVWROKDIKM-MDWZMJQESA-N
Compound name
1,1-dimethyl-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

296.0878 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09508 165.7
[M+Na]+ 319.07702 168.9
[M-H]- 295.08052 169.4
[M+NH4]+ 314.12162 179.6
[M+K]+ 335.05096 164.9
[M+H-H2O]+ 279.08506 156.3
[M+HCOO]- 341.08600 180.7
[M+CH3COO]- 355.10165 214.9
[M+Na-2H]- 317.06247 167.5
[M]+ 296.08725 164.3
[M]- 296.08835 164.3
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.