CID 509167

Methyl 4-(5-amino-2-phenyl-1,2,4-thiadiazol-2-ium-3-yl)benzoate

Structural Information

Molecular Formula
C16H14N3O2S
SMILES
COC(=O)C1=CC=C(C=C1)C2=[N+](SC(=N2)N)C3=CC=CC=C3
InChI
InChI=1S/C16H13N3O2S/c1-21-15(20)12-9-7-11(8-10-12)14-18-16(17)22-19(14)13-5-3-2-4-6-13/h2-10,17H,1H3/p+1
InChIKey
GUOMQGFRYDCGQG-UHFFFAOYSA-O
Compound name
methyl 4-(5-amino-2-phenyl-1,2,4-thiadiazol-2-ium-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.08066 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08794 171.4
[M+Na]+ 335.06988 180.3
[M-H]- 311.07338 179.6
[M+NH4]+ 330.11448 184.8
[M+K]+ 351.04382 169.4
[M+H-H2O]+ 295.07792 165.2
[M+HCOO]- 357.07886 189.4
[M+CH3COO]- 371.09451 197.1
[M+Na-2H]- 333.05533 174.4
[M]+ 312.08011 172.2
[M]- 312.08121 172.2
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.