CID 511852

6h,12h-purino[6,5,7-cd][1,2,5]benzoselenadiazocin-12-one

Structural Information

Molecular Formula
C12H7N5OSe
SMILES
C1=CC=C2C(=C1)C(=O)N3C=NC4=NC=NC(=C43)N[Se]2
InChI
InChI=1S/C12H7N5OSe/c18-12-7-3-1-2-4-8(7)19-16-11-9-10(13-5-14-11)15-6-17(9)12/h1-6H,(H,13,14,16)
InChIKey
BFGHNFXUVBUOEH-UHFFFAOYSA-N
Compound name
9-selena-1,10,12,14,16-pentazatetracyclo[9.6.1.03,8.015,18]octadeca-3,5,7,11(18),12,14,16-heptaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.98157 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.98885 168.1
[M+Na]+ 339.97079 175.5
[M-H]- 315.97429 167.9
[M+NH4]+ 335.01539 174.5
[M+K]+ 355.94473 173.0
[M+H-H2O]+ 299.97883 162.3
[M+HCOO]- 361.97977 175.4
[M+CH3COO]- 375.99542 172.0
[M+Na-2H]- 337.95624 169.6
[M]+ 316.98102 169.5
[M]- 316.98212 169.5
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.