CID 509135

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

Structural Information

Molecular Formula
C15H14N3OS
SMILES
COC1=CC=C(C=C1)[N+]2=C(N=C(S2)N)C3=CC=CC=C3
InChI
InChI=1S/C15H13N3OS/c1-19-13-9-7-12(8-10-13)18-14(17-15(16)20-18)11-5-3-2-4-6-11/h2-10,16H,1H3/p+1
InChIKey
MGGNRTSZPZWLIZ-UHFFFAOYSA-O
Compound name
2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.08575 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09303 163.4
[M+Na]+ 307.07497 173.1
[M-H]- 283.07847 171.6
[M+NH4]+ 302.11957 178.2
[M+K]+ 323.04891 161.9
[M+H-H2O]+ 267.08301 157.3
[M+HCOO]- 329.08395 182.4
[M+CH3COO]- 343.09960 192.9
[M+Na-2H]- 305.06042 167.7
[M]+ 284.08520 163.9
[M]- 284.08630 163.9
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.