CID 17750616

1-chloro-4-iodoisoquinoline

Structural Information

Molecular Formula
C9H5ClIN
SMILES
C1=CC=C2C(=C1)C(=CN=C2Cl)I
InChI
InChI=1S/C9H5ClIN/c10-9-7-4-2-1-3-6(7)8(11)5-12-9/h1-5H
InChIKey
PZMMTXHPJQTRSP-UHFFFAOYSA-N
Compound name
1-chloro-4-iodoisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

288.91553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.922806 133.5
[M+Na]+ 311.904748 137.6
[M-H]- 287.908254 129.9
[M+NH4]+ 306.949353 149.5
[M+K]+ 327.878688 138.7
[M+H-H2O]+ 271.912790 124.4
[M+HCOO]- 333.913731 147.2
[M+CH3COO]- 347.929381 143.7
[M+Na-2H]- 309.890196 131.4
[M]+ 288.91498142 133.0
[M]- 288.91607858 133.0
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