CID 9639113

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

Structural Information

Molecular Formula
C21H16ClN3O2S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CC=C2OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H16ClN3O2S/c22-17-12-10-15(11-13-17)20(26)27-19-9-5-4-6-16(19)14-23-25-21(28)24-18-7-2-1-3-8-18/h1-14H,(H2,24,25,28)/b23-14+
InChIKey
QWJWMZREVDKANR-OEAKJJBVSA-N
Compound name
[2-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.0652 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07248 195.2
[M+Na]+ 432.05442 200.9
[M-H]- 408.05792 205.6
[M+NH4]+ 427.09902 206.3
[M+K]+ 448.02836 193.7
[M+H-H2O]+ 392.06246 185.9
[M+HCOO]- 454.06340 212.3
[M+CH3COO]- 468.07905 226.6
[M+Na-2H]- 430.03987 197.8
[M]+ 409.06465 198.4
[M]- 409.06575 198.4
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.