CID 13977703

3,6-dimethylisoquinoline

Structural Information

Molecular Formula
C11H11N
SMILES
CC1=CC2=C(C=C1)C=NC(=C2)C
InChI
InChI=1S/C11H11N/c1-8-3-4-10-7-12-9(2)6-11(10)5-8/h3-7H,1-2H3
InChIKey
OUSUBDOSELFGLT-UHFFFAOYSA-N
Compound name
3,6-dimethylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

157.08914 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.09642 130.9
[M+Na]+ 180.07836 140.9
[M-H]- 156.08186 134.6
[M+NH4]+ 175.12296 152.2
[M+K]+ 196.05230 137.6
[M+H-H2O]+ 140.08640 124.5
[M+HCOO]- 202.08734 153.5
[M+CH3COO]- 216.10299 145.3
[M+Na-2H]- 178.06381 140.1
[M]+ 157.08859 131.6
[M]- 157.08969 131.6
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