CID 9639413

4-(2-((3-chloroanilino)carbothioyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C24H22ClN3O3S
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C24H22ClN3O3S/c1-2-14-30-21-12-8-18(9-13-21)23(29)31-22-10-6-17(7-11-22)16-26-28-24(32)27-20-5-3-4-19(25)15-20/h3-13,15-16H,2,14H2,1H3,(H2,27,28,32)/b26-16+
InChIKey
RGWOEBVTANHZBM-WGOQTCKBSA-N
Compound name
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.10703 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.11431 211.2
[M+Na]+ 490.09625 216.1
[M-H]- 466.09975 221.4
[M+NH4]+ 485.14085 220.0
[M+K]+ 506.07019 209.1
[M+H-H2O]+ 450.10429 201.2
[M+HCOO]- 512.10523 227.5
[M+CH3COO]- 526.12088 238.6
[M+Na-2H]- 488.08170 211.9
[M]+ 467.10648 217.2
[M]- 467.10758 217.2
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.