CID 509175

1,2,4-thiadiazolium, 5-amino-2-(4-benzoylphenyl)-3-phenyl-

Structural Information

Molecular Formula
C21H16N3OS
SMILES
C1=CC=C(C=C1)C2=[N+](SC(=N2)N)C3=CC=C(C=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H15N3OS/c22-21-23-20(17-9-5-2-6-10-17)24(26-21)18-13-11-16(12-14-18)19(25)15-7-3-1-4-8-15/h1-14,22H/p+1
InChIKey
VPSKXGUTIPTQQK-UHFFFAOYSA-O
Compound name
[4-(5-amino-3-phenyl-1,2,4-thiadiazol-2-ium-2-yl)phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1014 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10868 185.9
[M+Na]+ 381.09062 193.9
[M-H]- 357.09412 196.5
[M+NH4]+ 376.13522 196.7
[M+K]+ 397.06456 180.8
[M+H-H2O]+ 341.09866 178.3
[M+HCOO]- 403.09960 203.2
[M+CH3COO]- 417.11525 195.7
[M+Na-2H]- 379.07607 188.4
[M]+ 358.10085 184.5
[M]- 358.10195 184.5
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.