CID 509181

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

Structural Information

Molecular Formula
C16H15ClN3S
SMILES
CCNC1=NC(=[N+](S1)C2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C16H14ClN3S/c1-2-18-16-19-15(12-6-4-3-5-7-12)20(21-16)14-10-8-13(17)9-11-14/h3-11H,2H2,1H3/p+1
InChIKey
JEAISYAXWNKUPC-UHFFFAOYSA-O
Compound name
2-(4-chlorophenyl)-N-ethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.06754 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07482 170.9
[M+Na]+ 339.05676 180.7
[M-H]- 315.06026 178.9
[M+NH4]+ 334.10136 185.5
[M+K]+ 355.03070 167.9
[M+H-H2O]+ 299.06480 165.0
[M+HCOO]- 361.06574 185.2
[M+CH3COO]- 375.08139 198.1
[M+Na-2H]- 337.04221 174.8
[M]+ 316.06699 173.3
[M]- 316.06809 173.3
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.