CID 131699484

3-chloro-4-iodoisoquinoline

Structural Information

Molecular Formula
C9H5ClIN
SMILES
C1=CC=C2C(=C1)C=NC(=C2I)Cl
InChI
InChI=1S/C9H5ClIN/c10-9-8(11)7-4-2-1-3-6(7)5-12-9/h1-5H
InChIKey
YREJHIYXRPJGHG-UHFFFAOYSA-N
Compound name
3-chloro-4-iodoisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.91553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.92281 133.5
[M+Na]+ 311.90475 137.6
[M-H]- 287.90825 129.9
[M+NH4]+ 306.94935 149.5
[M+K]+ 327.87869 138.7
[M+H-H2O]+ 271.91279 124.4
[M+HCOO]- 333.91373 147.2
[M+CH3COO]- 347.92938 143.7
[M+Na-2H]- 309.89020 131.4
[M]+ 288.91498 133.0
[M]- 288.91608 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

No patent data available for this compound.