CID 9636454

1-(2-(aminocarbothioyl)carbohydrazonoyl)-2-naphthyl 4-methoxybenzoate

Structural Information

Molecular Formula
C20H17N3O3S
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=S)N
InChI
InChI=1S/C20H17N3O3S/c1-25-15-9-6-14(7-10-15)19(24)26-18-11-8-13-4-2-3-5-16(13)17(18)12-22-23-20(21)27/h2-12H,1H3,(H3,21,23,27)/b22-12+
InChIKey
VARAIMDQPBKJPR-WSDLNYQXSA-N
Compound name
[1-[(E)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.09906 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.10634 187.1
[M+Na]+ 402.08828 192.9
[M-H]- 378.09178 195.0
[M+NH4]+ 397.13288 199.5
[M+K]+ 418.06222 187.9
[M+H-H2O]+ 362.09632 177.8
[M+HCOO]- 424.09726 206.9
[M+CH3COO]- 438.11291 225.5
[M+Na-2H]- 400.07373 190.1
[M]+ 379.09851 189.8
[M]- 379.09961 189.8
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.