CID 40825761

4-(2-(anilinocarbothioyl)carbohydrazonoyl)-2-methoxyphenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C22H18ClN3O3S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H18ClN3O3S/c1-28-20-13-15(14-24-26-22(30)25-18-5-3-2-4-6-18)7-12-19(20)29-21(27)16-8-10-17(23)11-9-16/h2-14H,1H3,(H2,25,26,30)/b24-14+
InChIKey
ILAPVBQIJTXOPZ-ZVHZXABRSA-N
Compound name
[2-methoxy-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.07574 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.08302 202.8
[M+Na]+ 462.06496 208.6
[M-H]- 438.06846 213.4
[M+NH4]+ 457.10956 212.8
[M+K]+ 478.03890 202.0
[M+H-H2O]+ 422.07300 193.3
[M+HCOO]- 484.07394 219.8
[M+CH3COO]- 498.08959 232.9
[M+Na-2H]- 460.05041 204.4
[M]+ 439.07519 208.2
[M]- 439.07629 208.2
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.