CID 189883

Bauerine c

Structural Information

Molecular Formula
C12H8Cl2N2O
SMILES
CN1C2=C(C=CC(=C2Cl)Cl)C3=C1C(=O)NC=C3
InChI
InChI=1S/C12H8Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-5H,1H3,(H,15,17)
InChIKey
JFESWTBLTSUPGK-UHFFFAOYSA-N
Compound name
7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

266.00137 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.00865 153.7
[M+Na]+ 288.99059 168.9
[M-H]- 264.99409 155.9
[M+NH4]+ 284.03519 173.1
[M+K]+ 304.96453 160.8
[M+H-H2O]+ 248.99863 148.1
[M+HCOO]- 310.99957 165.3
[M+CH3COO]- 325.01522 166.9
[M+Na-2H]- 286.97604 159.0
[M]+ 266.00082 159.3
[M]- 266.00192 159.3
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