CID 16637078

893725-83-2

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]+ 357.101576 181.0
[M+Na]+ 379.083518 190.0
[M-H]- 355.087024 185.1
[M+NH4]+ 374.128123 189.9
[M+K]+ 395.057458 184.1
[M+H-H2O]+ 339.091560 171.0
[M+HCOO]- 401.092501 194.7
[M+CH3COO]- 415.108151 190.5
[M+Na-2H]- 377.068966 180.8
[M]+ 356.09375142 185.7
[M]- 356.09484858 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.