CID 9664510

3-(2-((cyclohexylamino)carbothioyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C21H22ClN3O2S
SMILES
C1CCC(CC1)NC(=S)N/N=C/C2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H22ClN3O2S/c22-17-11-9-16(10-12-17)20(26)27-19-8-4-5-15(13-19)14-23-25-21(28)24-18-6-2-1-3-7-18/h4-5,8-14,18H,1-3,6-7H2,(H2,24,25,28)/b23-14+
InChIKey
OZZOPZJRIDHLFB-OEAKJJBVSA-N
Compound name
[3-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.11212 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11940 196.6
[M+Na]+ 438.10134 199.3
[M-H]- 414.10484 205.8
[M+NH4]+ 433.14594 207.3
[M+K]+ 454.07528 192.7
[M+H-H2O]+ 398.10938 187.6
[M+HCOO]- 460.11032 209.6
[M+CH3COO]- 474.12597 227.7
[M+Na-2H]- 436.08679 196.6
[M]+ 415.11157 195.8
[M]- 415.11267 195.8
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.