CID 97698455

1,4-dibromo-7-methylisoquinoline

Structural Information

Molecular Formula
C10H7Br2N
SMILES
CC1=CC2=C(C=C1)C(=CN=C2Br)Br
InChI
InChI=1S/C10H7Br2N/c1-6-2-3-7-8(4-6)10(12)13-5-9(7)11/h2-5H,1H3
InChIKey
VJCPQCSEOKWIQE-UHFFFAOYSA-N
Compound name
1,4-dibromo-7-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.89453 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.90181 138.7
[M+Na]+ 321.88375 151.1
[M-H]- 297.88725 145.7
[M+NH4]+ 316.92835 158.2
[M+K]+ 337.85769 136.0
[M+H-H2O]+ 281.89179 147.3
[M+HCOO]- 343.89273 154.2
[M+CH3COO]- 357.90838 153.5
[M+Na-2H]- 319.86920 147.9
[M]+ 298.89398 173.4
[M]- 298.89508 173.4
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.