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 183.6
[M+Na]+ 458.01446 191.6
[M-H]- 434.01796 193.2
[M+NH4]+ 453.05906 197.1
[M+K]+ 473.98840 178.5
[M+H-H2O]+ 418.02250 179.4
[M+HCOO]- 480.02344 202.2
[M+CH3COO]- 494.03909 228.7
[M+Na-2H]- 455.99991 186.4
[M]+ 435.02469 205.5
[M]- 435.02579 205.5
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.