CID 3058616

3-pyridinecarboxylic acid, 2-((3-(methylthio)phenyl)amino)-, 3-(dimethylamino)propyl ester, monohydrochloride

Structural Information

Molecular Formula
C18H23N3O2S
SMILES
CN(C)CCCOC(=O)C1=C(N=CC=C1)NC2=CC(=CC=C2)SC
InChI
InChI=1S/C18H23N3O2S/c1-21(2)11-6-12-23-18(22)16-9-5-10-19-17(16)20-14-7-4-8-15(13-14)24-3/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,19,20)
InChIKey
UVATYIOGUPRNCT-UHFFFAOYSA-N
Compound name
3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1511 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15838 182.0
[M+Na]+ 368.14032 187.0
[M-H]- 344.14382 188.2
[M+NH4]+ 363.18492 194.3
[M+K]+ 384.11426 183.2
[M+H-H2O]+ 328.14836 172.2
[M+HCOO]- 390.14930 200.5
[M+CH3COO]- 404.16495 219.1
[M+Na-2H]- 366.12577 183.2
[M]+ 345.15055 187.0
[M]- 345.15165 187.0
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.