CID 509182

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

Structural Information

Molecular Formula
C21H17ClN3S
SMILES
C1=CC=C(C=C1)CNC2=NC(=[N+](S2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C21H16ClN3S/c22-18-11-13-19(14-12-18)25-20(17-9-5-2-6-10-17)24-21(26-25)23-15-16-7-3-1-4-8-16/h1-14H,15H2/p+1
InChIKey
KVJOPQOILVWTPI-UHFFFAOYSA-O
Compound name
N-benzyl-2-(4-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

378.08316 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09044 189.2
[M+Na]+ 401.07238 198.0
[M-H]- 377.07588 199.6
[M+NH4]+ 396.11698 200.5
[M+K]+ 417.04632 183.6
[M+H-H2O]+ 361.08042 181.6
[M+HCOO]- 423.08136 203.0
[M+CH3COO]- 437.09701 199.0
[M+Na-2H]- 399.05783 192.8
[M]+ 378.08261 190.8
[M]- 378.08371 190.8
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.