CID 499054

Nsc650975

Structural Information

Molecular Formula
C21H15N5S4
SMILES
CN(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/C21H15N5S4/c1-24(18-22-25-16(12-27-20(25)29-18)14-8-4-2-5-9-14)19-23-26-17(13-28-21(26)30-19)15-10-6-3-7-11-15/h2-13H,1H3/q+2
InChIKey
MLFQDIXWXGFUOF-UHFFFAOYSA-N
Compound name
N-methyl-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

465.02103 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.02831 198.6
[M+Na]+ 488.01025 215.5
[M-H]- 464.01375 212.7
[M+NH4]+ 483.05485 213.0
[M+K]+ 503.98419 199.9
[M+H-H2O]+ 448.01829 201.5
[M+HCOO]- 510.01923 207.4
[M+CH3COO]- 524.03488 209.6
[M+Na-2H]- 485.99570 202.4
[M]+ 465.02048 204.3
[M]- 465.02158 204.3
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.