CID 11122075

Dtxsid80888888

Structural Information

Molecular Formula
C18H9BrN2O2
SMILES
CN1C2=C3C(=C(C=C2)Br)C(=O)C4=CC=CC=C4C3=C(C1=O)C#N
InChI
InChI=1S/C18H9BrN2O2/c1-21-13-7-6-12(19)15-16(13)14(11(8-20)18(21)23)9-4-2-3-5-10(9)17(15)22/h2-7H,1H3
InChIKey
HCSVFPRILZPUFL-UHFFFAOYSA-N
Compound name
10-bromo-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

363.98474 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.99202 178.0
[M+Na]+ 386.97396 194.8
[M-H]- 362.97746 182.8
[M+NH4]+ 382.01856 194.5
[M+K]+ 402.94790 178.5
[M+H-H2O]+ 346.98200 169.9
[M+HCOO]- 408.98294 193.0
[M+CH3COO]- 422.99859 189.5
[M+Na-2H]- 384.95941 184.0
[M]+ 363.98419 192.5
[M]- 363.98529 192.5
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

patents stripe