CID 3803253

2-{[5-(4-fluorophenyl)-4-[(oxolan-2-yl)methyl]-4h-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C15H16FN3O3S
SMILES
C1CC(OC1)CN2C(=NN=C2SCC(=O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C15H16FN3O3S/c16-11-5-3-10(4-6-11)14-17-18-15(23-9-13(20)21)19(14)8-12-2-1-7-22-12/h3-6,12H,1-2,7-9H2,(H,20,21)
InChIKey
ORDUAXVHGGNNRB-UHFFFAOYSA-N
Compound name
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.08963 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09691 174.3
[M+Na]+ 360.07885 182.5
[M-H]- 336.08235 179.1
[M+NH4]+ 355.12345 186.1
[M+K]+ 376.05279 179.1
[M+H-H2O]+ 320.08689 165.7
[M+HCOO]- 382.08783 186.5
[M+CH3COO]- 396.10348 184.4
[M+Na-2H]- 358.06430 170.3
[M]+ 337.08908 176.1
[M]- 337.09018 176.1
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.