CID 936742

578004-37-2

Structural Information

Molecular Formula
C14H12FN3OS
SMILES
CN1C(=NN=C1SCC2=CC(=CC=C2)F)C3=CC=CO3
InChI
InChI=1S/C14H12FN3OS/c1-18-13(12-6-3-7-19-12)16-17-14(18)20-9-10-4-2-5-11(15)8-10/h2-8H,9H2,1H3
InChIKey
VQHGLKWVUWYMAF-UHFFFAOYSA-N
Compound name
3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0685 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.07578 160.7
[M+Na]+ 312.05772 173.7
[M-H]- 288.06122 168.1
[M+NH4]+ 307.10232 175.9
[M+K]+ 328.03166 169.5
[M+H-H2O]+ 272.06576 152.1
[M+HCOO]- 334.06670 179.4
[M+CH3COO]- 348.08235 174.1
[M+Na-2H]- 310.04317 160.8
[M]+ 289.06795 166.6
[M]- 289.06905 166.6
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.