CID 129011215

6-bromo-1-(difluoromethyl)isoquinoline

Structural Information

Molecular Formula
C10H6BrF2N
SMILES
C1=CC2=C(C=CN=C2C(F)F)C=C1Br
InChI
InChI=1S/C10H6BrF2N/c11-7-1-2-8-6(5-7)3-4-14-9(8)10(12)13/h1-5,10H
InChIKey
PHOMVFRCNKOODI-UHFFFAOYSA-N
Compound name
6-bromo-1-(difluoromethyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.96518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.97246 146.4
[M+Na]+ 279.95440 159.3
[M-H]- 255.95790 150.1
[M+NH4]+ 274.99900 166.9
[M+K]+ 295.92834 147.4
[M+H-H2O]+ 239.96244 144.6
[M+HCOO]- 301.96338 163.8
[M+CH3COO]- 315.97903 160.7
[M+Na-2H]- 277.93985 154.1
[M]+ 256.96463 162.6
[M]- 256.96573 162.6
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.