CID 9625090

4-(2-((3-chloroanilino)carbothioyl)carbohydrazonoyl)phenyl 1-naphthoate

Structural Information

Molecular Formula
C25H18ClN3O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)OC3=CC=C(C=C3)/C=N/NC(=S)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C25H18ClN3O2S/c26-19-7-4-8-20(15-19)28-25(32)29-27-16-17-11-13-21(14-12-17)31-24(30)23-10-3-6-18-5-1-2-9-22(18)23/h1-16H,(H2,28,29,32)/b27-16+
InChIKey
LIHBUBOCVNLCFD-JVWAILMASA-N
Compound name
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0808 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.08808 206.6
[M+Na]+ 482.07002 212.7
[M-H]- 458.07352 217.5
[M+NH4]+ 477.11462 216.6
[M+K]+ 498.04396 204.8
[M+H-H2O]+ 442.07806 197.0
[M+HCOO]- 504.07900 222.1
[M+CH3COO]- 518.09465 215.1
[M+Na-2H]- 480.05547 210.4
[M]+ 459.08025 210.6
[M]- 459.08135 210.6
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.