CID 3070098

85810-99-7

Structural Information

Molecular Formula
C22H16N8O2S2
SMILES
CC1=NN=C(S1)N2C(=NN(C(=N2)C(=O)C3=CC=CC=C3)C4=NN=C(S4)C)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C22H16N8O2S2/c1-13-23-25-21(33-13)29-19(17(31)15-9-5-3-6-10-15)28-30(22-26-24-14(2)34-22)20(27-29)18(32)16-11-7-4-8-12-16/h3-12H,1-2H3
InChIKey
RANAUHJCXFNKJF-UHFFFAOYSA-N
Compound name
[6-benzoyl-1,4-bis(5-methyl-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

488.08377 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.09105 205.8
[M+Na]+ 511.07299 218.6
[M-H]- 487.07649 214.6
[M+NH4]+ 506.11759 207.4
[M+K]+ 527.04693 209.3
[M+H-H2O]+ 471.08103 196.9
[M+HCOO]- 533.08197 212.5
[M+CH3COO]- 547.09762 213.6
[M+Na-2H]- 509.05844 201.4
[M]+ 488.08322 211.0
[M]- 488.08432 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.