CID 3005519

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

Structural Information

Molecular Formula
C14H11N5O4S
SMILES
C1=CC(=C(C=C1NCN2C(=S)OC(=N2)C3=NC=CN=C3)O)C(=O)O
InChI
InChI=1S/C14H11N5O4S/c20-11-5-8(1-2-9(11)13(21)22)17-7-19-14(24)23-12(18-19)10-6-15-3-4-16-10/h1-6,17,20H,7H2,(H,21,22)
InChIKey
SFWYUFBVOKOTOW-UHFFFAOYSA-N
Compound name
2-hydroxy-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

345.05316 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06044 176.0
[M+Na]+ 368.04238 186.0
[M-H]- 344.04588 180.4
[M+NH4]+ 363.08698 183.1
[M+K]+ 384.01632 180.6
[M+H-H2O]+ 328.05042 166.9
[M+HCOO]- 390.05136 189.7
[M+CH3COO]- 404.06701 185.8
[M+Na-2H]- 366.02783 177.4
[M]+ 345.05261 178.9
[M]- 345.05371 178.9
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.