CID 45054904

4-(2-((4-fluoroanilino)carbothioyl)carbohydrazonoyl)-2-meo-ph 3-bromobenzoate

Structural Information

Molecular Formula
C22H17BrFN3O3S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC=C(C=C2)F)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C22H17BrFN3O3S/c1-29-20-11-14(13-25-27-22(31)26-18-8-6-17(24)7-9-18)5-10-19(20)30-21(28)15-3-2-4-16(23)12-15/h2-13H,1H3,(H2,26,27,31)/b25-13+
InChIKey
OWOKTPCUASTHJL-DHRITJCHSA-N
Compound name
[4-[(E)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.0158 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.02308 194.1
[M+Na]+ 524.00502 196.4
[M+NH4]+ 519.04962 196.6
[M+K]+ 539.97896 193.9
[M-H]- 500.00852 197.8
[M+Na-2H]- 521.99047 199.7
[M]+ 501.01525 194.5
[M]- 501.01635 194.5
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.