CID 9623322

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

Structural Information

Molecular Formula
C22H18BrN3O3S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC=CC=C2)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C22H18BrN3O3S/c1-28-20-12-15(14-24-26-22(30)25-18-8-3-2-4-9-18)10-11-19(20)29-21(27)16-6-5-7-17(23)13-16/h2-14H,1H3,(H2,25,26,30)/b24-14+
InChIKey
WIXSHVYLHAVXAP-ZVHZXABRSA-N
Compound name
[2-methoxy-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.02524 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.03252 196.0
[M+Na]+ 506.01446 203.3
[M-H]- 482.01796 208.1
[M+NH4]+ 501.05906 207.1
[M+K]+ 521.98840 190.0
[M+H-H2O]+ 466.02250 191.2
[M+HCOO]- 528.02344 214.7
[M+CH3COO]- 542.03909 235.9
[M+Na-2H]- 503.99991 199.6
[M]+ 483.02469 216.8
[M]- 483.02579 216.8
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.