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

literature stripe

Patent stripe

patents stripe