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 172.2
[M+Na]+ 352.05264 182.1
[M-H]- 328.05614 176.5
[M+NH4]+ 347.09724 183.7
[M+K]+ 368.02658 175.5
[M+H-H2O]+ 312.06068 162.3
[M+HCOO]- 374.06162 186.4
[M+CH3COO]- 388.07727 182.6
[M+Na-2H]- 350.03809 171.9
[M]+ 329.06287 174.0
[M]- 329.06397 174.0
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