CID 99626

53661-19-1

Structural Information

Molecular Formula
C10H11N3
SMILES
C1CCC2=C(C(=NC=C2C1)N)C#N
InChI
InChI=1S/C10H11N3/c11-5-9-8-4-2-1-3-7(8)6-13-10(9)12/h6H,1-4H2,(H2,12,13)
InChIKey
KBLVALNQDHHHHA-UHFFFAOYSA-N
Compound name
3-amino-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

173.09529 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.10257 137.8
[M+Na]+ 196.08451 147.5
[M-H]- 172.08801 139.6
[M+NH4]+ 191.12911 155.4
[M+K]+ 212.05845 142.5
[M+H-H2O]+ 156.09255 124.8
[M+HCOO]- 218.09349 154.8
[M+CH3COO]- 232.10914 148.9
[M+Na-2H]- 194.06996 144.1
[M]+ 173.09474 128.8
[M]- 173.09584 128.8
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