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

literature stripe

Patent stripe

patents stripe