CID 9634765

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

Structural Information

Molecular Formula
C26H20ClN3O2S
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=S)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C26H20ClN3O2S/c1-17-9-11-19(12-10-17)25(31)32-24-14-13-18-5-2-3-8-22(18)23(24)16-28-30-26(33)29-21-7-4-6-20(27)15-21/h2-16H,1H3,(H2,29,30,33)/b28-16+
InChIKey
XVQBYFCEGRYMNL-LQKURTRISA-N
Compound name
[1-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.09647 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.10375 211.7
[M+Na]+ 496.08569 226.9
[M+NH4]+ 491.13029 219.8
[M+K]+ 512.05963 214.5
[M-H]- 472.08919 220.7
[M+Na-2H]- 494.07114 222.4
[M]+ 473.09592 217.3
[M]- 473.09702 217.3
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.