CID 53425565

3-chloro-7-methoxyisoquinoline

Structural Information

Molecular Formula
C10H8ClNO
SMILES
COC1=CC2=CN=C(C=C2C=C1)Cl
InChI
InChI=1S/C10H8ClNO/c1-13-9-3-2-7-5-10(11)12-6-8(7)4-9/h2-6H,1H3
InChIKey
WIINAUXTZQCUEC-UHFFFAOYSA-N
Compound name
3-chloro-7-methoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

193.02943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.03671 135.7
[M+Na]+ 216.01865 146.9
[M-H]- 192.02215 139.3
[M+NH4]+ 211.06325 156.3
[M+K]+ 231.99259 142.5
[M+H-H2O]+ 176.02669 129.9
[M+HCOO]- 238.02763 154.2
[M+CH3COO]- 252.04328 150.0
[M+Na-2H]- 214.00410 144.9
[M]+ 193.02888 139.5
[M]- 193.02998 139.5
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