CID 3041658

54543-83-8

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]+ 345.065196 174.4
[M+Na]+ 367.047138 182.0
[M-H]- 343.050644 182.2
[M+NH4]+ 362.091743 183.9
[M+K]+ 383.021078 172.9
[M+H-H2O]+ 327.055180 169.7
[M+HCOO]- 389.056121 193.0
[M+CH3COO]- 403.071771 201.9
[M+Na-2H]- 365.032586 179.4
[M]+ 344.05737142 174.8
[M]- 344.05846858 174.8
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.