CID 7575248

Methyl 4-(2-(anilinocarbothioyl)carbohydrazonoyl)benzoate

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C16H15N3O2S/c1-21-15(20)13-9-7-12(8-10-13)11-17-19-16(22)18-14-5-3-2-4-6-14/h2-11H,1H3,(H2,18,19,22)/b17-11+
InChIKey
VOZDGJDCMBQCRH-GZTJUZNOSA-N
Compound name
methyl 4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0885 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.095776 172.0
[M+Na]+ 336.077718 176.9
[M-H]- 312.081224 179.6
[M+NH4]+ 331.122323 186.3
[M+K]+ 352.051658 172.5
[M+H-H2O]+ 296.085760 162.9
[M+HCOO]- 358.086701 193.8
[M+CH3COO]- 372.102351 211.0
[M+Na-2H]- 334.063166 175.2
[M]+ 313.08795142 173.1
[M]- 313.08904858 173.1
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.