CID 499056

Chembl3349173

Structural Information

Molecular Formula
C22H17N5S4
SMILES
CCN(C1=N[N+]2=C(S1)SC=C2C3=CC=CC=C3)C4=N[N+]5=C(S4)SC=C5C6=CC=CC=C6
InChI
InChI=1S/C22H17N5S4/c1-2-25(19-23-26-17(13-28-21(26)30-19)15-9-5-3-6-10-15)20-24-27-18(14-29-22(27)31-20)16-11-7-4-8-12-16/h3-14H,2H2,1H3/q+2
InChIKey
FMNMHQYEBWQSJH-UHFFFAOYSA-N
Compound name
N-ethyl-5-phenyl-N-(5-phenyl-[1,3]thiazolo[2,3-b][1,3,4]thiadiazol-4-ium-2-yl)-[1,3]thiazolo[2,3-b][1,3,4]thiadiazol-4-ium-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.03668 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.04396 201.9
[M+Na]+ 502.02590 218.4
[M-H]- 478.02940 215.9
[M+NH4]+ 497.07050 215.9
[M+K]+ 517.99984 202.7
[M+H-H2O]+ 462.03394 204.7
[M+HCOO]- 524.03488 210.5
[M+CH3COO]- 538.05053 212.6
[M+Na-2H]- 500.01135 205.5
[M]+ 479.03613 207.9
[M]- 479.03723 207.9
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.