CID 640957

1-chloro-5-methylisoquinoline

Structural Information

Molecular Formula
C10H8ClN
SMILES
CC1=C2C=CN=C(C2=CC=C1)Cl
InChI
InChI=1S/C10H8ClN/c1-7-3-2-4-9-8(7)5-6-12-10(9)11/h2-6H,1H3
InChIKey
DPAPEFZCOKWLDM-UHFFFAOYSA-N
Compound name
1-chloro-5-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

177.03453 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.041806 132.5
[M+Na]+ 200.023748 143.7
[M-H]- 176.027254 136.1
[M+NH4]+ 195.068353 153.8
[M+K]+ 215.997688 138.8
[M+H-H2O]+ 160.031790 126.9
[M+HCOO]- 222.032731 150.7
[M+CH3COO]- 236.048381 146.9
[M+Na-2H]- 198.009196 141.7
[M]+ 177.03398142 134.8
[M]- 177.03507858 134.8
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