CID 509178

3-(5-amino-3-phenyl-1,2,4-thiadiazol-2-ium-2-yl)phenol

Structural Information

Molecular Formula
C14H12N3OS
SMILES
C1=CC=C(C=C1)C2=[N+](SC(=N2)N)C3=CC(=CC=C3)O
InChI
InChI=1S/C14H11N3OS/c15-14-16-13(10-5-2-1-3-6-10)17(19-14)11-7-4-8-12(18)9-11/h1-9,15,18H/p+1
InChIKey
WZLASVQAOZFTCN-UHFFFAOYSA-O
Compound name
3-(5-amino-3-phenyl-1,2,4-thiadiazol-2-ium-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0701 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07738 158.4
[M+Na]+ 293.05932 168.1
[M-H]- 269.06282 165.4
[M+NH4]+ 288.10392 173.1
[M+K]+ 309.03326 156.2
[M+H-H2O]+ 253.06736 152.9
[M+HCOO]- 315.06830 176.4
[M+CH3COO]- 329.08395 187.4
[M+Na-2H]- 291.04477 163.0
[M]+ 270.06955 156.9
[M]- 270.07065 156.9
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.