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]+ 300.08013 167.6
[M+Na]+ 322.06207 173.0
[M-H]- 298.06557 174.8
[M+NH4]+ 317.10667 182.2
[M+K]+ 338.03601 168.4
[M+H-H2O]+ 282.07011 158.8
[M+HCOO]- 344.07105 189.1
[M+CH3COO]- 358.08670 208.1
[M+Na-2H]- 320.04752 170.4
[M]+ 299.07230 167.5
[M]- 299.07340 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.