CID 14306

3-methylisoquinoline

Structural Information

Molecular Formula
C10H9N
SMILES
CC1=CC2=CC=CC=C2C=N1
InChI
InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
InChIKey
FVVXWRGARUACNW-UHFFFAOYSA-N
Compound name
3-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

2598
Patents

143.0735 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.080776 126.3
[M+Na]+ 166.062718 135.9
[M-H]- 142.066224 129.9
[M+NH4]+ 161.107323 147.9
[M+K]+ 182.036658 132.8
[M+H-H2O]+ 126.070760 120.0
[M+HCOO]- 188.071701 149.3
[M+CH3COO]- 202.087351 140.8
[M+Na-2H]- 164.048166 136.9
[M]+ 143.07295142 126.3
[M]- 143.07404858 126.3
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