CID 81708726

8-bromo-4-chloro-7-methylquinoline-3-carbonitrile

Structural Information

Molecular Formula
C11H6BrClN2
SMILES
CC1=C(C2=NC=C(C(=C2C=C1)Cl)C#N)Br
InChI
InChI=1S/C11H6BrClN2/c1-6-2-3-8-10(13)7(4-14)5-15-11(8)9(6)12/h2-3,5H,1H3
InChIKey
QBMIQPSJPFIRET-UHFFFAOYSA-N
Compound name
8-bromo-4-chloro-7-methylquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.94028 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.947556 147.6
[M+Na]+ 302.929498 164.8
[M-H]- 278.933004 152.0
[M+NH4]+ 297.974103 166.6
[M+K]+ 318.903438 149.9
[M+H-H2O]+ 262.937540 141.5
[M+HCOO]- 324.938481 162.6
[M+CH3COO]- 338.954131 161.4
[M+Na-2H]- 300.914946 155.0
[M]+ 279.93973142 162.3
[M]- 279.94082858 162.3
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.