CID 509174

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

Structural Information

Molecular Formula
C20H16N3S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=[N+](SC(=N3)N)C4=CC=CC=C4
InChI
InChI=1S/C20H15N3S/c21-20-22-19(23(24-20)18-9-5-2-6-10-18)17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1-14,21H/p+1
InChIKey
XJYNWWKWVBYSAT-UHFFFAOYSA-O
Compound name
2-phenyl-3-(4-phenylphenyl)-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1065 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11378 178.0
[M+Na]+ 353.09572 187.0
[M-H]- 329.09922 188.7
[M+NH4]+ 348.14032 190.3
[M+K]+ 369.06966 173.5
[M+H-H2O]+ 313.10376 170.6
[M+HCOO]- 375.10470 196.4
[M+CH3COO]- 389.12035 188.7
[M+Na-2H]- 351.08117 181.9
[M]+ 330.10595 176.3
[M]- 330.10705 176.3
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.