CID 457847

Isobatzelline e

Structural Information

Molecular Formula
C11H8ClN3O
SMILES
CN1C=C2C=CN=C3C2=C1C(=O)C(=C3Cl)N
InChI
InChI=1S/C11H8ClN3O/c1-15-4-5-2-3-14-9-6(5)10(15)11(16)8(13)7(9)12/h2-4H,13H2,1H3
InChIKey
PQYDUSMCHWLZPN-UHFFFAOYSA-N
Compound name
10-amino-9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

233.03558 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.04286 149.0
[M+Na]+ 256.02480 163.0
[M-H]- 232.02830 152.1
[M+NH4]+ 251.06940 169.8
[M+K]+ 271.99874 156.9
[M+H-H2O]+ 216.03284 142.8
[M+HCOO]- 278.03378 166.8
[M+CH3COO]- 292.04943 162.9
[M+Na-2H]- 254.01025 155.2
[M]+ 233.03503 153.9
[M]- 233.03613 153.9
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.