CID 373871

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

Structural Information

Molecular Formula
C17H15N3O3S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)COC3=CC=CC=C3
InChI
InChI=1S/C17H15N3O3S/c21-16(22)12-24-17-19-18-15(11-23-14-9-5-2-6-10-14)20(17)13-7-3-1-4-8-13/h1-10H,11-12H2,(H,21,22)
InChIKey
YPYYQRMPSLYSNZ-UHFFFAOYSA-N
Compound name
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

341.0834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.090676 176.9
[M+Na]+ 364.072618 185.1
[M-H]- 340.076124 182.0
[M+NH4]+ 359.117223 187.5
[M+K]+ 380.046558 179.5
[M+H-H2O]+ 324.080660 167.3
[M+HCOO]- 386.081601 192.0
[M+CH3COO]- 400.097251 186.9
[M+Na-2H]- 362.058066 177.5
[M]+ 341.08285142 180.8
[M]- 341.08394858 180.8
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