CID 1155035

2-{[4-(4-ethoxyphenyl)-5-(pyridin-3-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=CN=CC=C3
InChI
InChI=1S/C17H16N4O3S/c1-2-24-14-7-5-13(6-8-14)21-16(12-4-3-9-18-10-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKey
DOJXGBJCTPGNPQ-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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

literature stripe

Patent stripe

patents stripe