CID 9635909

4-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C17H16BrN3O2S
SMILES
CCNC(=S)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2Br
InChI
InChI=1S/C17H16BrN3O2S/c1-2-19-17(24)21-20-11-12-7-9-13(10-8-12)23-16(22)14-5-3-4-6-15(14)18/h3-11H,2H2,1H3,(H2,19,21,24)/b20-11+
InChIKey
SDHHIBMMFVDWKO-RGVLZGJSSA-N
Compound name
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.01465 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.02193 171.4
[M+Na]+ 428.00387 172.8
[M+NH4]+ 423.04847 174.9
[M+K]+ 443.97781 171.1
[M-H]- 404.00737 174.6
[M+Na-2H]- 425.98932 176.2
[M]+ 405.01410 171.5
[M]- 405.01520 171.5
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.