CID 3041658

Brn 0581325

Structural Information

Molecular Formula
C15H12N4O4S
SMILES
C1=CC=C(C(=C1)C2=NN(C(=S)O2)CNC3=CC(=CC=C3)[N+](=O)[O-])O
InChI
InChI=1S/C15H12N4O4S/c20-13-7-2-1-6-12(13)14-17-18(15(24)23-14)9-16-10-4-3-5-11(8-10)19(21)22/h1-8,16,20H,9H2
InChIKey
KHBDLFWIQXKYKK-UHFFFAOYSA-N
Compound name
5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.05792 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06520 173.0
[M+Na]+ 367.04714 186.9
[M+NH4]+ 362.09174 179.2
[M+K]+ 383.02108 183.8
[M-H]- 343.05064 179.8
[M+Na-2H]- 365.03259 180.6
[M]+ 344.05737 177.1
[M]- 344.05847 177.1
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.