CID 84703046

1,6-dichloroisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C10H5Cl2NO2
SMILES
C1=CC2=C(N=C(C=C2C=C1Cl)C(=O)O)Cl
InChI
InChI=1S/C10H5Cl2NO2/c11-6-1-2-7-5(3-6)4-8(10(14)15)13-9(7)12/h1-4H,(H,14,15)
InChIKey
BSMPBHPEBKTLFZ-UHFFFAOYSA-N
Compound name
1,6-dichloroisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.96973 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.97701 142.5
[M+Na]+ 263.95895 154.3
[M-H]- 239.96245 144.5
[M+NH4]+ 259.00355 160.9
[M+K]+ 279.93289 148.4
[M+H-H2O]+ 223.96699 138.0
[M+HCOO]- 285.96793 153.9
[M+CH3COO]- 299.98358 187.9
[M+Na-2H]- 261.94440 148.7
[M]+ 240.96918 146.2
[M]- 240.97028 146.2
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.