CID 3074619

1-ethyl 4-((((carboxymethyl)thio)-3-pyridinylmethyl)amino)benzoate

Structural Information

Molecular Formula
C17H18N2O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(C2=CN=CC=C2)SCC(=O)O
InChI
InChI=1S/C17H18N2O4S/c1-2-23-17(22)12-5-7-14(8-6-12)19-16(24-11-15(20)21)13-4-3-9-18-10-13/h3-10,16,19H,2,11H2,1H3,(H,20,21)
InChIKey
WFZHTYQHCRRXHJ-UHFFFAOYSA-N
Compound name
2-[(4-ethoxycarbonylanilino)-pyridin-3-ylmethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.09872 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10600 178.2
[M+Na]+ 369.08794 188.2
[M+NH4]+ 364.13254 183.6
[M+K]+ 385.06188 181.5
[M-H]- 345.09144 180.0
[M+Na-2H]- 367.07339 184.0
[M]+ 346.09817 180.3
[M]- 346.09927 180.3
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.