CID 509162

1,2,4-thiadiazolium, 5-amino-2-(3-chloro-4-methylphenyl)-3-phenyl-

Structural Information

Molecular Formula
C15H13ClN3S
SMILES
CC1=C(C=C(C=C1)[N+]2=C(N=C(S2)N)C3=CC=CC=C3)Cl
InChI
InChI=1S/C15H12ClN3S/c1-10-7-8-12(9-13(10)16)19-14(18-15(17)20-19)11-5-3-2-4-6-11/h2-9,17H,1H3/p+1
InChIKey
RILSSNISENOMGJ-UHFFFAOYSA-O
Compound name
2-(3-chloro-4-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

302.05188 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05916 167.1
[M+Na]+ 325.04110 178.2
[M-H]- 301.04460 175.2
[M+NH4]+ 320.08570 182.4
[M+K]+ 341.01504 165.2
[M+H-H2O]+ 285.04914 161.8
[M+HCOO]- 347.05008 181.1
[M+CH3COO]- 361.06573 195.6
[M+Na-2H]- 323.02655 169.9
[M]+ 302.05133 168.7
[M]- 302.05243 168.7
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.