CID 9678451

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

Structural Information

Molecular Formula
C25H24ClN3O3S
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C25H24ClN3O3S/c1-2-3-15-31-22-13-9-19(10-14-22)24(30)32-23-11-7-18(8-12-23)17-27-29-25(33)28-21-6-4-5-20(26)16-21/h4-14,16-17H,2-3,15H2,1H3,(H2,28,29,33)/b27-17+
InChIKey
MEXGSTJUKWRSLK-WPWMEQJKSA-N
Compound name
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.12268 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.12996 215.4
[M+Na]+ 504.11190 219.8
[M-H]- 480.11540 225.3
[M+NH4]+ 499.15650 223.6
[M+K]+ 520.08584 212.6
[M+H-H2O]+ 464.11994 205.2
[M+HCOO]- 526.12088 231.3
[M+CH3COO]- 540.13653 241.5
[M+Na-2H]- 502.09735 215.6
[M]+ 481.12213 221.6
[M]- 481.12323 221.6
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.