CID 3003144

Chembl267280

Structural Information

Molecular Formula
C18H17N3OS
SMILES
CCOC1=CC=CC=C1CNC(=S)C2=NC3=C(C=C2)C=NC=C3
InChI
InChI=1S/C18H17N3OS/c1-2-22-17-6-4-3-5-14(17)12-20-18(23)16-8-7-13-11-19-10-9-15(13)21-16/h3-11H,2,12H2,1H3,(H,20,23)
InChIKey
NXSJAQBMIVPMLJ-UHFFFAOYSA-N
Compound name
N-[(2-ethoxyphenyl)methyl]-1,6-naphthyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

323.10922 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11650 173.6
[M+Na]+ 346.09844 181.2
[M-H]- 322.10194 178.2
[M+NH4]+ 341.14304 186.2
[M+K]+ 362.07238 174.7
[M+H-H2O]+ 306.10648 164.2
[M+HCOO]- 368.10742 189.2
[M+CH3COO]- 382.12307 183.6
[M+Na-2H]- 344.08389 178.4
[M]+ 323.10867 176.1
[M]- 323.10977 176.1
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

patents stripe