CID 9662855

4-bromo-2-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 3-phenylacrylate

Structural Information

Molecular Formula
C19H18BrN3O2S
SMILES
CCNC(=S)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C19H18BrN3O2S/c1-2-21-19(26)23-22-13-15-12-16(20)9-10-17(15)25-18(24)11-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,21,23,26)/b11-8+,22-13+
InChIKey
JZLSGFRXPBVJPK-FOEFPTFZSA-N
Compound name
[4-bromo-2-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0303 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.03758 184.5
[M+Na]+ 454.01952 192.0
[M-H]- 430.02302 193.7
[M+NH4]+ 449.06412 198.1
[M+K]+ 469.99346 177.4
[M+H-H2O]+ 414.02756 180.4
[M+HCOO]- 476.02850 202.9
[M+CH3COO]- 490.04415 227.0
[M+Na-2H]- 452.00497 187.3
[M]+ 431.02975 204.4
[M]- 431.03085 204.4
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.