CID 9613329

4-(2-((ethylamino)carbothioyl)carbohydrazonoyl)-2-methoxyphenyl 3-bromobenzoate

Structural Information

Molecular Formula
C18H18BrN3O3S
SMILES
CCNC(=S)N/N=C/C1=CC(=C(C=C1)OC(=O)C2=CC(=CC=C2)Br)OC
InChI
InChI=1S/C18H18BrN3O3S/c1-3-20-18(26)22-21-11-12-7-8-15(16(9-12)24-2)25-17(23)13-5-4-6-14(19)10-13/h4-11H,3H2,1-2H3,(H2,20,22,26)/b21-11+
InChIKey
MXGZHKNHFZUYLN-SRZZPIQSSA-N
Compound name
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.02524 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.03252 179.1
[M+Na]+ 458.01446 180.2
[M+NH4]+ 453.05906 181.9
[M+K]+ 473.98840 178.8
[M-H]- 434.01796 181.9
[M+Na-2H]- 455.99991 183.1
[M]+ 435.02469 179.0
[M]- 435.02579 179.0
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.