CID 3070097

85810-98-6

Structural Information

Molecular Formula
C20H12N8O2S2
SMILES
C1=CC=C(C=C1)C(=O)C2=NN(C(=NN2C3=NN=CS3)C(=O)C4=CC=CC=C4)C5=NN=CS5
InChI
InChI=1S/C20H12N8O2S2/c29-15(13-7-3-1-4-8-13)17-25-28(20-24-22-12-32-20)18(16(30)14-9-5-2-6-10-14)26-27(17)19-23-21-11-31-19/h1-12H
InChIKey
ZZDKNUGZABTCAQ-UHFFFAOYSA-N
Compound name
[6-benzoyl-1,4-bis(1,3,4-thiadiazol-2-yl)-1,2,4,5-tetrazin-3-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.05246 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.05974 195.7
[M+Na]+ 483.04168 208.0
[M-H]- 459.04518 204.0
[M+NH4]+ 478.08628 197.9
[M+K]+ 499.01562 199.2
[M+H-H2O]+ 443.04972 186.7
[M+HCOO]- 505.05066 203.1
[M+CH3COO]- 519.06631 203.8
[M+Na-2H]- 481.02713 193.6
[M]+ 460.05191 199.4
[M]- 460.05301 199.4
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.