CID 77174826

6-bromoisoquinoline-1-carbonitrile

Structural Information

Molecular Formula
C10H5BrN2
SMILES
C1=CC2=C(C=CN=C2C#N)C=C1Br
InChI
InChI=1S/C10H5BrN2/c11-8-1-2-9-7(5-8)3-4-13-10(9)6-12/h1-5H
InChIKey
NOTGHQFEQASFGA-UHFFFAOYSA-N
Compound name
6-bromoisoquinoline-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

231.96361 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.97089 138.6
[M+Na]+ 254.95283 153.7
[M-H]- 230.95633 142.7
[M+NH4]+ 249.99743 157.9
[M+K]+ 270.92677 140.6
[M+H-H2O]+ 214.96087 131.7
[M+HCOO]- 276.96181 157.8
[M+CH3COO]- 290.97746 152.5
[M+Na-2H]- 252.93828 148.1
[M]+ 231.96306 150.7
[M]- 231.96416 150.7
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

patents stripe