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 181.0
[M+Na]+ 379.08352 190.0
[M-H]- 355.08702 185.1
[M+NH4]+ 374.12812 189.9
[M+K]+ 395.05746 184.1
[M+H-H2O]+ 339.09156 171.0
[M+HCOO]- 401.09250 194.7
[M+CH3COO]- 415.10815 190.5
[M+Na-2H]- 377.06897 180.8
[M]+ 356.09375 185.7
[M]- 356.09485 185.7
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.