CID 81881654

1-chloro-5,7,8-trimethylisoquinoline

Structural Information

Molecular Formula
C12H12ClN
SMILES
CC1=CC(=C2C=CN=C(C2=C1C)Cl)C
InChI
InChI=1S/C12H12ClN/c1-7-6-8(2)10-4-5-14-12(13)11(10)9(7)3/h4-6H,1-3H3
InChIKey
FKUMEYAWAWFBHX-UHFFFAOYSA-N
Compound name
1-chloro-5,7,8-trimethylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.06583 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07311 141.5
[M+Na]+ 228.05505 153.7
[M-H]- 204.05855 145.4
[M+NH4]+ 223.09965 162.3
[M+K]+ 244.02899 148.4
[M+H-H2O]+ 188.06309 135.9
[M+HCOO]- 250.06403 159.0
[M+CH3COO]- 264.07968 155.7
[M+Na-2H]- 226.04050 148.1
[M]+ 205.06528 145.3
[M]- 205.06638 145.3
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

No patent data available for this compound.