CID 11267957

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoro-ethanone

Structural Information

Molecular Formula
C13H10F3N3O5
SMILES
C1[C@@H]2CN(C[C@H]1C3=CC(=C(C=C23)[N+](=O)[O-])[N+](=O)[O-])C(=O)C(F)(F)F
InChI
InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2/t6-,7+
InChIKey
BDTXJBWOCIFUMR-KNVOCYPGSA-N
Compound name
1-[(1R,8S)-4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

345.05725 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06453 168.2
[M+Na]+ 368.04647 173.5
[M-H]- 344.04997 167.0
[M+NH4]+ 363.09107 182.1
[M+K]+ 384.02041 162.5
[M+H-H2O]+ 328.05451 169.0
[M+HCOO]- 390.05545 181.9
[M+CH3COO]- 404.07110 200.3
[M+Na-2H]- 366.03192 176.4
[M]+ 345.05670 160.8
[M]- 345.05780 160.8
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

patents stripe