CID 46840028

1,3,6-trichloroisoquinoline

Structural Information

Molecular Formula
C9H4Cl3N
SMILES
C1=CC2=C(N=C(C=C2C=C1Cl)Cl)Cl
InChI
InChI=1S/C9H4Cl3N/c10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h1-4H
InChIKey
IQEHNPFLYOSKCB-UHFFFAOYSA-N
Compound name
1,3,6-trichloroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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

No literature data available for this compound.

Patent stripe

patents stripe