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]+ 347.105996 179.1
[M+Na]+ 369.087938 183.2
[M-H]- 345.091444 182.5
[M+NH4]+ 364.132543 189.6
[M+K]+ 385.061878 179.3
[M+H-H2O]+ 329.095980 170.2
[M+HCOO]- 391.096921 193.7
[M+CH3COO]- 405.112571 209.5
[M+Na-2H]- 367.073386 179.4
[M]+ 346.09817142 182.0
[M]- 346.09926858 182.0
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.