CID 640958

1-chloro-3-methylisoquinoline

Structural Information

Molecular Formula
C10H8ClN
SMILES
CC1=CC2=CC=CC=C2C(=N1)Cl
InChI
InChI=1S/C10H8ClN/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h2-6H,1H3
InChIKey
RWAHYDUCMPRQOP-UHFFFAOYSA-N
Compound name
1-chloro-3-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

177.03453 Da
Monoisotopic Mass

3.5
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

literature stripe

Patent stripe

patents stripe