CID 509139

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

Structural Information

Molecular Formula
C14H11ClN3S
SMILES
C1=CC=C(C=C1)C2=[N+](SC(=N2)N)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H10ClN3S/c15-11-7-4-8-12(9-11)18-13(17-14(16)19-18)10-5-2-1-3-6-10/h1-9,16H/p+1
InChIKey
BFHPGOZLWVEFLW-UHFFFAOYSA-O
Compound name
2-(3-chlorophenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.03622 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04350 162.3
[M+Na]+ 311.02544 173.0
[M-H]- 287.02894 170.1
[M+NH4]+ 306.07004 177.8
[M+K]+ 326.99938 160.2
[M+H-H2O]+ 271.03348 156.9
[M+HCOO]- 333.03442 176.6
[M+CH3COO]- 347.05007 191.6
[M+Na-2H]- 309.01089 166.2
[M]+ 288.03567 163.1
[M]- 288.03677 163.1
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.