CID 509179

3-phenyl-2-[4-(thiadiazol-5-yl)phenyl]-1,2,4-thiadiazol-2-ium-5-amine

Structural Information

Molecular Formula
C16H12N5S2
SMILES
C1=CC=C(C=C1)C2=[N+](SC(=N2)N)C3=CC=C(C=C3)C4=CN=NS4
InChI
InChI=1S/C16H11N5S2/c17-16-19-15(12-4-2-1-3-5-12)21(23-16)13-8-6-11(7-9-13)14-10-18-20-22-14/h1-10,17H/p+1
InChIKey
SJVWBACKVKQAMC-UHFFFAOYSA-O
Compound name
3-phenyl-2-[4-(thiadiazol-5-yl)phenyl]-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0534 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06068 170.5
[M+Na]+ 361.04262 183.7
[M-H]- 337.04612 180.5
[M+NH4]+ 356.08722 183.1
[M+K]+ 377.01656 170.3
[M+H-H2O]+ 321.05066 165.0
[M+HCOO]- 383.05160 185.4
[M+CH3COO]- 397.06725 182.2
[M+Na-2H]- 359.02807 173.0
[M]+ 338.05285 172.1
[M]- 338.05395 172.1
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.