CID 481503

Chembl418669

Structural Information

Molecular Formula
C21H16ClN3O3S
SMILES
COC1=CC2=CC(=C(C=C2C=C1)O)C(=O)NC3=NN=C(S3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H16ClN3O3S/c1-28-16-7-4-13-11-18(26)17(10-14(13)9-16)20(27)23-21-25-24-19(29-21)8-12-2-5-15(22)6-3-12/h2-7,9-11,26H,8H2,1H3,(H,23,25,27)
InChIKey
MYROMTCHZMNJFB-UHFFFAOYSA-N
Compound name
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-7-methoxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.0601 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06738 196.4
[M+Na]+ 448.04932 207.3
[M-H]- 424.05282 204.7
[M+NH4]+ 443.09392 207.3
[M+K]+ 464.02326 199.6
[M+H-H2O]+ 408.05736 188.0
[M+HCOO]- 470.05830 208.9
[M+CH3COO]- 484.07395 206.4
[M+Na-2H]- 446.03477 197.7
[M]+ 425.05955 204.4
[M]- 425.06065 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.