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 200.2
[M+Na]+ 524.00502 208.2
[M-H]- 500.00852 211.3
[M+NH4]+ 519.04962 210.7
[M+K]+ 539.97896 194.4
[M+H-H2O]+ 484.01306 194.5
[M+HCOO]- 546.01400 217.8
[M+CH3COO]- 560.02965 239.5
[M+Na-2H]- 521.99047 202.4
[M]+ 501.01525 220.4
[M]- 501.01635 220.4
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.