CID 501509

Mls-0390886.0001

Structural Information

Molecular Formula
C21H18N3S
SMILES
C1=CC=C(C=C1)CNC2=NC(=[N+](S2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-22-21-23-20(18-12-6-2-7-13-18)24(25-21)19-14-8-3-9-15-19/h1-15H,16H2/p+1
InChIKey
JQPAQHRUZOUMMG-UHFFFAOYSA-O
Compound name
N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

344.12213 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12941 181.3
[M+Na]+ 367.11135 188.9
[M-H]- 343.11485 191.9
[M+NH4]+ 362.15595 193.0
[M+K]+ 383.08529 175.6
[M+H-H2O]+ 327.11939 173.4
[M+HCOO]- 389.12033 199.9
[M+CH3COO]- 403.13598 191.4
[M+Na-2H]- 365.09680 186.3
[M]+ 344.12158 180.3
[M]- 344.12268 180.3
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.