CID 2060540

731827-00-2

Structural Information

Molecular Formula
C16H12FN3O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H12FN3O2S/c17-12-8-6-11(7-9-12)15-18-19-16(23-10-14(21)22)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
InChIKey
IDFOHMGTLKLWGA-UHFFFAOYSA-N
Compound name
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.06342 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07070 173.7
[M+Na]+ 352.05264 187.1
[M+NH4]+ 347.09724 179.9
[M+K]+ 368.02658 180.3
[M-H]- 328.05614 176.0
[M+Na-2H]- 350.03809 181.4
[M]+ 329.06287 176.6
[M]- 329.06397 176.6
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

patents stripe