CID 209789

Isoquinoline, 3,4-dihydro-3,3-dimethyl-1-(4-pyridyl)-, dihydrochloride

Structural Information

Molecular Formula
C16H16N2
SMILES
CC1(CC2=CC=CC=C2C(=N1)C3=CC=NC=C3)C
InChI
InChI=1S/C16H16N2/c1-16(2)11-13-5-3-4-6-14(13)15(18-16)12-7-9-17-10-8-12/h3-10H,11H2,1-2H3
InChIKey
BUXTXSPUDAYQNF-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-pyridin-4-yl-4H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

236.13135 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.13863 155.4
[M+Na]+ 259.12057 164.5
[M-H]- 235.12407 160.3
[M+NH4]+ 254.16517 173.3
[M+K]+ 275.09451 159.3
[M+H-H2O]+ 219.12861 145.9
[M+HCOO]- 281.12955 174.8
[M+CH3COO]- 295.14520 167.4
[M+Na-2H]- 257.10602 163.9
[M]+ 236.13080 154.3
[M]- 236.13190 154.3
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

patents stripe