CID 509132

Chembl3416335

Structural Information

Molecular Formula
C15H14N3S
SMILES
CNC1=NC(=[N+](S1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C15H13N3S/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13/h2-11H,1H3/p+1
InChIKey
FFUBTEITUNMMOK-UHFFFAOYSA-O
Compound name
N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

268.09085 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09813 159.1
[M+Na]+ 291.08007 168.1
[M-H]- 267.08357 167.3
[M+NH4]+ 286.12467 174.6
[M+K]+ 307.05401 156.8
[M+H-H2O]+ 251.08811 152.9
[M+HCOO]- 313.08905 178.6
[M+CH3COO]- 327.10470 190.5
[M+Na-2H]- 289.06552 164.9
[M]+ 268.09030 158.8
[M]- 268.09140 158.8
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.