CID 76705

3,4-dihydroisoquinoline

Structural Information

Molecular Formula
C9H9N
SMILES
C1CN=CC2=CC=CC=C21
InChI
InChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,7H,5-6H2
InChIKey
NKSZCPBUWGZONP-UHFFFAOYSA-N
Compound name
3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

4638
Patents

131.0735 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 123.4
[M+Na]+ 154.06272 131.3
[M-H]- 130.06622 126.4
[M+NH4]+ 149.10732 145.0
[M+K]+ 170.03666 128.7
[M+H-H2O]+ 114.07076 117.0
[M+HCOO]- 176.07170 145.3
[M+CH3COO]- 190.08735 137.4
[M+Na-2H]- 152.04817 134.2
[M]+ 131.07295 121.2
[M]- 131.07405 121.2
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