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]+ 314.09578 172.0
[M+Na]+ 336.07772 176.9
[M-H]- 312.08122 179.6
[M+NH4]+ 331.12232 186.3
[M+K]+ 352.05166 172.5
[M+H-H2O]+ 296.08576 162.9
[M+HCOO]- 358.08670 193.8
[M+CH3COO]- 372.10235 211.0
[M+Na-2H]- 334.06317 175.2
[M]+ 313.08795 173.1
[M]- 313.08905 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.