CID 51060551

4-(2-(anilinocarbothioyl)carbohydrazonoyl)phenyl 3-bromobenzoate

Structural Information

Molecular Formula
C21H16BrN3O2S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C21H16BrN3O2S/c22-17-6-4-5-16(13-17)20(26)27-19-11-9-15(10-12-19)14-23-25-21(28)24-18-7-2-1-3-8-18/h1-14H,(H2,24,25,28)/b23-14+
InChIKey
XFUVWLQLLQFURQ-OEAKJJBVSA-N
Compound name
[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.01465 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.02193 188.8
[M+Na]+ 476.00387 196.2
[M-H]- 452.00737 200.9
[M+NH4]+ 471.04847 201.0
[M+K]+ 491.97781 182.3
[M+H-H2O]+ 436.01191 184.6
[M+HCOO]- 498.01285 207.8
[M+CH3COO]- 512.02850 230.0
[M+Na-2H]- 473.98932 193.4
[M]+ 453.01410 207.7
[M]- 453.01520 207.7
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.