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]+ 251.013726 151.0
[M+Na]+ 272.995668 165.7
[M-H]- 248.999174 154.0
[M+NH4]+ 268.040273 171.6
[M+K]+ 288.969608 158.3
[M+H-H2O]+ 233.003710 144.6
[M+HCOO]- 295.004651 163.7
[M+CH3COO]- 309.020301 164.6
[M+Na-2H]- 270.981116 157.4
[M]+ 250.00590142 157.2
[M]- 250.00699858 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

literature stripe

Patent stripe

patents stripe