CID 9579466

127142-22-7

Structural Information

Molecular Formula
C12H16N6O2S2
SMILES
CCOC(=O)NC(=S)NNC(=S)N/N=C(\C)/C1=CC=CC=N1
InChI
InChI=1S/C12H16N6O2S2/c1-3-20-12(19)14-10(21)16-18-11(22)17-15-8(2)9-6-4-5-7-13-9/h4-7H,3H2,1-2H3,(H2,17,18,22)(H2,14,16,19,21)/b15-8+
InChIKey
WYDKFPPQMXFSDR-OVCLIPMQSA-N
Compound name
ethyl N-[[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.0776 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08488 175.0
[M+Na]+ 363.06682 177.1
[M-H]- 339.07032 177.0
[M+NH4]+ 358.11142 186.1
[M+K]+ 379.04076 172.5
[M+H-H2O]+ 323.07486 165.4
[M+HCOO]- 385.07580 188.9
[M+CH3COO]- 399.09145 217.8
[M+Na-2H]- 361.05227 176.6
[M]+ 340.07705 173.8
[M]- 340.07815 173.8
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.