CID 3005518

4-[(5-pyrazin-2-yl-2-thioxo-[1,3,4]oxadiazol-3-ylmethyl)-amino]-benzoic acid

Structural Information

Molecular Formula
C14H11N5O3S
SMILES
C1=CC(=CC=C1C(=O)O)NCN2C(=S)OC(=N2)C3=NC=CN=C3
InChI
InChI=1S/C14H11N5O3S/c20-13(21)9-1-3-10(4-2-9)17-8-19-14(23)22-12(18-19)11-7-15-5-6-16-11/h1-7,17H,8H2,(H,20,21)
InChIKey
HFNDMAZKTZGSHN-UHFFFAOYSA-N
Compound name
4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.05826 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06554 172.5
[M+Na]+ 352.04748 182.6
[M-H]- 328.05098 177.9
[M+NH4]+ 347.09208 180.9
[M+K]+ 368.02142 177.3
[M+H-H2O]+ 312.05552 163.0
[M+HCOO]- 374.05646 187.6
[M+CH3COO]- 388.07211 182.9
[M+Na-2H]- 350.03293 174.8
[M]+ 329.05771 175.5
[M]- 329.05881 175.5
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.