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 211.9
[M+Na]+ 496.08569 218.3
[M-H]- 472.08919 222.9
[M+NH4]+ 491.13029 221.5
[M+K]+ 512.05963 210.3
[M+H-H2O]+ 456.09373 202.1
[M+HCOO]- 518.09467 227.0
[M+CH3COO]- 532.11032 220.2
[M+Na-2H]- 494.07114 214.4
[M]+ 473.09592 216.6
[M]- 473.09702 216.6
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.