CID 71691537

1,3-dichloro-7-methoxyisoquinoline

Structural Information

Molecular Formula
C10H7Cl2NO
SMILES
COC1=CC2=C(N=C(C=C2C=C1)Cl)Cl
InChI
InChI=1S/C10H7Cl2NO/c1-14-7-3-2-6-4-9(11)13-10(12)8(6)5-7/h2-5H,1H3
InChIKey
SGQUBMFDFROOSK-UHFFFAOYSA-N
Compound name
1,3-dichloro-7-methoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

226.99046 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.99774 141.3
[M+Na]+ 249.97968 153.6
[M-H]- 225.98318 144.4
[M+NH4]+ 245.02428 161.1
[M+K]+ 265.95362 148.1
[M+H-H2O]+ 209.98772 136.2
[M+HCOO]- 271.98866 154.5
[M+CH3COO]- 286.00431 155.0
[M+Na-2H]- 247.96513 148.9
[M]+ 226.98991 146.5
[M]- 226.99101 146.5
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