CID 45054692

1-(2-((4-fluoroanilino)carbothioyl)carbohydrazonoyl)-2-naphthyl 3-methylbenzoate

Structural Information

Molecular Formula
C26H20FN3O2S
SMILES
CC1=CC(=CC=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=S)NC4=CC=C(C=C4)F
InChI
InChI=1S/C26H20FN3O2S/c1-17-5-4-7-19(15-17)25(31)32-24-14-9-18-6-2-3-8-22(18)23(24)16-28-30-26(33)29-21-12-10-20(27)11-13-21/h2-16H,1H3,(H2,29,30,33)/b28-16+
InChIKey
HPXVLFLGMDUFPP-LQKURTRISA-N
Compound name
[1-[(E)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.12604 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.13332 208.1
[M+Na]+ 480.11526 213.7
[M-H]- 456.11876 217.7
[M+NH4]+ 475.15986 217.2
[M+K]+ 496.08920 206.4
[M+H-H2O]+ 440.12330 196.3
[M+HCOO]- 502.12424 226.4
[M+CH3COO]- 516.13989 216.0
[M+Na-2H]- 478.10071 210.3
[M]+ 457.12549 209.1
[M]- 457.12659 209.1
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.