CID 21518486

1,3,7-trichloroisoquinoline

Structural Information

Molecular Formula
C9H4Cl3N
SMILES
C1=CC(=CC2=C(N=C(C=C21)Cl)Cl)Cl
InChI
InChI=1S/C9H4Cl3N/c10-6-2-1-5-3-8(11)13-9(12)7(5)4-6/h1-4H
InChIKey
QGFGUSGNXGWHNY-UHFFFAOYSA-N
Compound name
1,3,7-trichloroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

230.94093 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.94821 140.0
[M+Na]+ 253.93015 152.5
[M-H]- 229.93365 141.7
[M+NH4]+ 248.97475 159.4
[M+K]+ 269.90409 146.0
[M+H-H2O]+ 213.93819 135.6
[M+HCOO]- 275.93913 147.7
[M+CH3COO]- 289.95478 152.9
[M+Na-2H]- 251.91560 146.8
[M]+ 230.94038 143.4
[M]- 230.94148 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe