CID 16637078

2-{[4-(4-ethoxyphenyl)-5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C17H16N4O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC=NC=C3
InChI
InChI=1S/C17H16N4O3S/c1-2-24-14-5-3-13(4-6-14)21-16(12-7-9-18-10-8-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKey
MQRILHUFQAOUSP-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.0943 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10158 181.6
[M+Na]+ 379.08352 195.2
[M+NH4]+ 374.12812 187.0
[M+K]+ 395.05746 188.9
[M-H]- 355.08702 184.1
[M+Na-2H]- 377.06897 189.1
[M]+ 356.09375 184.6
[M]- 356.09485 184.6
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.