CID 509166

2-(4-phenoxyphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

Structural Information

Molecular Formula
C20H16N3OS
SMILES
C1=CC=C(C=C1)C2=[N+](SC(=N2)N)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C20H15N3OS/c21-20-22-19(15-7-3-1-4-8-15)23(25-20)16-11-13-18(14-12-16)24-17-9-5-2-6-10-17/h1-14,21H/p+1
InChIKey
SCPXTAKWSDNRDL-UHFFFAOYSA-O
Compound name
2-(4-phenoxyphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1014 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10868 181.5
[M+Na]+ 369.09062 190.2
[M-H]- 345.09412 192.3
[M+NH4]+ 364.13522 193.1
[M+K]+ 385.06456 177.3
[M+H-H2O]+ 329.09866 174.0
[M+HCOO]- 391.09960 200.1
[M+CH3COO]- 405.11525 192.0
[M+Na-2H]- 367.07607 185.6
[M]+ 346.10085 181.1
[M]- 346.10195 181.1
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.