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 176.7
[M+Na]+ 428.00387 184.7
[M-H]- 404.00737 186.2
[M+NH4]+ 423.04847 191.3
[M+K]+ 443.97781 171.1
[M+H-H2O]+ 388.01191 172.9
[M+HCOO]- 450.01285 195.5
[M+CH3COO]- 464.02850 222.7
[M+Na-2H]- 425.98932 180.5
[M]+ 405.01410 196.7
[M]- 405.01520 196.7
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.