CID 59770

103607-59-6

Structural Information

Molecular Formula
C16H23N3O2
SMILES
CC(C)NCC(COC1=NC=C2CCCCC2=C1C#N)O
InChI
InChI=1S/C16H23N3O2/c1-11(2)18-9-13(20)10-21-16-15(7-17)14-6-4-3-5-12(14)8-19-16/h8,11,13,18,20H,3-6,9-10H2,1-2H3
InChIKey
HVAJMKOVPDRTEX-UHFFFAOYSA-N
Compound name
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.17902 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.18630 168.6
[M+Na]+ 312.16824 174.6
[M-H]- 288.17174 168.6
[M+NH4]+ 307.21284 181.1
[M+K]+ 328.14218 170.1
[M+H-H2O]+ 272.17628 154.6
[M+HCOO]- 334.17722 181.4
[M+CH3COO]- 348.19287 214.7
[M+Na-2H]- 310.15369 170.4
[M]+ 289.17847 162.0
[M]- 289.17957 162.0
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

No patent data available for this compound.