CID 2300

Batzelline c

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
CN1C=C2CCNC3=C(C(=O)C(=O)C1=C23)Cl
InChI
InChI=1S/C11H9ClN2O2/c1-14-4-5-2-3-13-8-6(5)9(14)11(16)10(15)7(8)12/h4,13H,2-3H2,1H3
InChIKey
PDESZTFOYLDOBQ-UHFFFAOYSA-N
Compound name
9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

236.03525 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04253 150.2
[M+Na]+ 259.02447 161.7
[M-H]- 235.02797 151.3
[M+NH4]+ 254.06907 170.3
[M+K]+ 274.99841 155.7
[M+H-H2O]+ 219.03251 144.6
[M+HCOO]- 281.03345 162.1
[M+CH3COO]- 295.04910 162.5
[M+Na-2H]- 257.00992 153.6
[M]+ 236.03470 151.2
[M]- 236.03580 151.2
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

patents stripe