CID 9579467

127142-02-3

Structural Information

Molecular Formula
C15H16N6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC=CC=C1)/C2=CC=CC=N2
InChI
InChI=1S/C15H16N6S2/c1-11(13-9-5-6-10-16-13)18-20-15(23)21-19-14(22)17-12-7-3-2-4-8-12/h2-10H,1H3,(H2,17,19,22)(H2,20,21,23)/b18-11+
InChIKey
CVCPNJREWHGQQL-WOJGMQOQSA-N
Compound name
1-phenyl-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.0878 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09508 173.7
[M+Na]+ 367.07702 176.9
[M-H]- 343.08052 178.8
[M+NH4]+ 362.12162 184.8
[M+K]+ 383.05096 169.9
[M+H-H2O]+ 327.08506 164.0
[M+HCOO]- 389.08600 189.0
[M+CH3COO]- 403.10165 219.3
[M+Na-2H]- 365.06247 178.0
[M]+ 344.08725 170.4
[M]- 344.08835 170.4
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.