CID 9631540

4-(2-((4-fluoroanilino)carbothioyl)carbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C21H15BrFN3O2S
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC=C(C=C3)F)Br
InChI
InChI=1S/C21H15BrFN3O2S/c22-19-4-2-1-3-18(19)20(27)28-17-11-5-14(6-12-17)13-24-26-21(29)25-16-9-7-15(23)8-10-16/h1-13H,(H2,25,26,29)/b24-13+
InChIKey
SPSVDNMJZILEBA-ZMOGYAJESA-N
Compound name
[4-[(E)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.00525 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.01253 193.0
[M+Na]+ 493.99447 201.1
[M-H]- 469.99797 204.1
[M+NH4]+ 489.03907 204.6
[M+K]+ 509.96841 186.8
[M+H-H2O]+ 454.00251 187.8
[M+HCOO]- 516.00345 210.9
[M+CH3COO]- 530.01910 233.6
[M+Na-2H]- 491.97992 196.2
[M]+ 471.00470 211.4
[M]- 471.00580 211.4
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.