CID 509140

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

Structural Information

Molecular Formula
C15H14N3S
SMILES
CC1=CC=CC=C1[N+]2=C(N=C(S2)N)C3=CC=CC=C3
InChI
InChI=1S/C15H13N3S/c1-11-7-5-6-10-13(11)18-14(17-15(16)19-18)12-8-3-2-4-9-12/h2-10,16H,1H3/p+1
InChIKey
OAXPMWHOADEWAR-UHFFFAOYSA-O
Compound name
2-(2-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

268.09085 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09813 159.7
[M+Na]+ 291.08007 169.7
[M-H]- 267.08357 167.9
[M+NH4]+ 286.12467 175.4
[M+K]+ 307.05401 157.9
[M+H-H2O]+ 251.08811 153.9
[M+HCOO]- 313.08905 178.6
[M+CH3COO]- 327.10470 190.8
[M+Na-2H]- 289.06552 163.9
[M]+ 268.09030 159.0
[M]- 268.09140 159.0
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.