CID 5279613

6h-bis[1,2,4]triazolo[3,4-d:4',3'-a][1,5]benzodiazepine-6,12(7h)-dione, 9,11-dihydro-9-methyl-

Structural Information

Molecular Formula
C12H10N6O2
SMILES
CC1C2=NNC(=O)N2C3=CC=CC=C3N4C1=NNC4=O
InChI
InChI=1S/C12H10N6O2/c1-6-9-13-15-11(19)17(9)7-4-2-3-5-8(7)18-10(6)14-16-12(18)20/h2-6H,1H3,(H,15,19)(H,16,20)
InChIKey
FQUMIJFWUPIMEL-UHFFFAOYSA-N
Compound name
7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),5,8,13,15-pentaene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.08652 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09380 162.6
[M+Na]+ 293.07574 177.3
[M-H]- 269.07924 163.6
[M+NH4]+ 288.12034 176.5
[M+K]+ 309.04968 173.3
[M+H-H2O]+ 253.08378 152.7
[M+HCOO]- 315.08472 178.2
[M+CH3COO]- 329.10037 173.8
[M+Na-2H]- 291.06119 167.3
[M]+ 270.08597 163.2
[M]- 270.08707 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.