CID 189884

Bauerine b

Structural Information

Molecular Formula
C12H8Cl2N2
SMILES
CN1C2=C(C=CN=C2)C3=C1C(=C(C=C3)Cl)Cl
InChI
InChI=1S/C12H8Cl2N2/c1-16-10-6-15-5-4-7(10)8-2-3-9(13)11(14)12(8)16/h2-6H,1H3
InChIKey
XGTYSLIGRKUXED-UHFFFAOYSA-N
Compound name
7,8-dichloro-9-methylpyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

250.00645 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01373 151.0
[M+Na]+ 272.99567 165.7
[M-H]- 248.99917 154.0
[M+NH4]+ 268.04027 171.6
[M+K]+ 288.96961 158.3
[M+H-H2O]+ 233.00371 144.6
[M+HCOO]- 295.00465 163.7
[M+CH3COO]- 309.02030 164.6
[M+Na-2H]- 270.98112 157.4
[M]+ 250.00590 157.2
[M]- 250.00700 157.2
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.