CID 9559320

4-(2-(aminocarbothioyl)carbohydrazonoyl)phenyl benzoate

Structural Information

Molecular Formula
C15H13N3O2S
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=S)N
InChI
InChI=1S/C15H13N3O2S/c16-15(21)18-17-10-11-6-8-13(9-7-11)20-14(19)12-4-2-1-3-5-12/h1-10H,(H3,16,18,21)/b17-10+
InChIKey
AFHBVRICOZFQRK-LICLKQGHSA-N
Compound name
[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.07285 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.080126 167.6
[M+Na]+ 322.062068 173.0
[M-H]- 298.065574 174.8
[M+NH4]+ 317.106673 182.2
[M+K]+ 338.036008 168.4
[M+H-H2O]+ 282.070110 158.8
[M+HCOO]- 344.071051 189.1
[M+CH3COO]- 358.086701 208.1
[M+Na-2H]- 320.047516 170.4
[M]+ 299.07230142 167.5
[M]- 299.07339858 167.5
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.