CID 509161

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

Structural Information

Molecular Formula
C21H18N3S
SMILES
C1=CC=C(C=C1)CC2=CC=C(C=C2)[N+]3=C(N=C(S3)N)C4=CC=CC=C4
InChI
InChI=1S/C21H17N3S/c22-21-23-20(18-9-5-2-6-10-18)24(25-21)19-13-11-17(12-14-19)15-16-7-3-1-4-8-16/h1-14,22H,15H2/p+1
InChIKey
CSXXKCGPNBSFMW-UHFFFAOYSA-O
Compound name
2-(4-benzylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.12213 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12941 182.3
[M+Na]+ 367.11135 190.8
[M-H]- 343.11485 192.8
[M+NH4]+ 362.15595 194.0
[M+K]+ 383.08529 177.1
[M+H-H2O]+ 327.11939 174.7
[M+HCOO]- 389.12033 200.3
[M+CH3COO]- 403.13598 192.5
[M+Na-2H]- 365.09680 185.7
[M]+ 344.12158 180.9
[M]- 344.12268 180.9
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.