CID 9579474

Chembl73882

Structural Information

Molecular Formula
C16H17N7O3S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=C(C=CC(=C1)[N+](=O)[O-])OC)/C2=CC=CC=N2
InChI
InChI=1S/C16H17N7O3S2/c1-10(12-5-3-4-8-17-12)19-21-16(28)22-20-15(27)18-13-9-11(23(24)25)6-7-14(13)26-2/h3-9H,1-2H3,(H2,18,20,27)(H2,21,22,28)/b19-10+
InChIKey
RFOHVRJZNNKHJV-VXLYETTFSA-N
Compound name
1-(2-methoxy-5-nitrophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.08344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09072 184.4
[M+Na]+ 442.07266 185.1
[M-H]- 418.07616 189.1
[M+NH4]+ 437.11726 191.0
[M+K]+ 458.04660 174.9
[M+H-H2O]+ 402.08070 178.0
[M+HCOO]- 464.08164 199.9
[M+CH3COO]- 478.09729 226.9
[M+Na-2H]- 440.05811 190.2
[M]+ 419.08289 180.5
[M]- 419.08399 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.