CID 9612622

3-(2-((4-methoxyanilino)carbothioyl)carbohydrazonoyl)phenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C22H17Cl2N3O3S
SMILES
COC1=CC=C(C=C1)NC(=S)N/N=C/C2=CC(=CC=C2)OC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H17Cl2N3O3S/c1-29-17-8-6-16(7-9-17)26-22(31)27-25-13-14-3-2-4-18(11-14)30-21(28)19-10-5-15(23)12-20(19)24/h2-13H,1H3,(H2,26,27,31)/b25-13+
InChIKey
GEVIOABRANLDHS-DHRITJCHSA-N
Compound name
[3-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.03677 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.04405 208.3
[M+Na]+ 496.02599 215.2
[M-H]- 472.02949 218.6
[M+NH4]+ 491.07059 217.9
[M+K]+ 511.99993 208.0
[M+H-H2O]+ 456.03403 200.0
[M+HCOO]- 518.03497 220.3
[M+CH3COO]- 532.05062 237.7
[M+Na-2H]- 494.01144 208.6
[M]+ 473.03622 215.7
[M]- 473.03732 215.7
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.