CID 509165

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

Structural Information

Molecular Formula
C15H13FN3S
SMILES
CC1=C(C=C(C=C1)[N+]2=C(N=C(S2)N)C3=CC=CC=C3)F
InChI
InChI=1S/C15H12FN3S/c1-10-7-8-12(9-13(10)16)19-14(18-15(17)20-19)11-5-3-2-4-6-11/h2-9,17H,1H3/p+1
InChIKey
ACBJGDUBUOBBEC-UHFFFAOYSA-O
Compound name
2-(3-fluoro-4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.08142 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08870 162.2
[M+Na]+ 309.07064 173.0
[M-H]- 285.07414 169.3
[M+NH4]+ 304.11524 177.3
[M+K]+ 325.04458 160.7
[M+H-H2O]+ 269.07868 155.5
[M+HCOO]- 331.07962 180.0
[M+CH3COO]- 345.09527 194.6
[M+Na-2H]- 307.05609 165.1
[M]+ 286.08087 160.9
[M]- 286.08197 160.9
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.