CID 394789

Nsc698574

Structural Information

Molecular Formula
C26H14N8S3
SMILES
C1=CC2=NSN=C2C(=C1)C3=CC=C(N3)C4=CC=C(C5=NSN=C45)C6=CC=C(N6)C7=CC=CC8=NSN=C87
InChI
InChI=1S/C26H14N8S3/c1-3-13(23-21(5-1)29-35-31-23)17-9-11-19(27-17)15-7-8-16(26-25(15)33-37-34-26)20-12-10-18(28-20)14-4-2-6-22-24(14)32-36-30-22/h1-12,27-28H
InChIKey
XFIPMJNWOGPOOS-UHFFFAOYSA-N
Compound name
4,7-bis[5-(2,1,3-benzothiadiazol-4-yl)-1H-pyrrol-2-yl]-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.05035 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.05763 199.2
[M+Na]+ 557.03957 220.6
[M-H]- 533.04307 213.7
[M+NH4]+ 552.08417 209.7
[M+K]+ 573.01351 213.1
[M+H-H2O]+ 517.04761 200.8
[M+HCOO]- 579.04855 209.4
[M+CH3COO]- 593.06420 211.0
[M+Na-2H]- 555.02502 194.9
[M]+ 534.04980 211.0
[M]- 534.05090 211.0
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.