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]+ 158.096416 130.9
[M+Na]+ 180.078358 140.9
[M-H]- 156.081864 134.6
[M+NH4]+ 175.122963 152.2
[M+K]+ 196.052298 137.6
[M+H-H2O]+ 140.086400 124.5
[M+HCOO]- 202.087341 153.5
[M+CH3COO]- 216.102991 145.3
[M+Na-2H]- 178.063806 140.1
[M]+ 157.08859142 131.6
[M]- 157.08968858 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