CID 10822243

[(3r)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

Structural Information

Molecular Formula
C10H12N2O3
SMILES
C1[C@@H](NCC2=C1C=CC(=C2)[N+](=O)[O-])CO
InChI
InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1
InChIKey
RNUCRXHRBPLYTA-SECBINFHSA-N
Compound name
[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

208.0848 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.09208 141.3
[M+Na]+ 231.07402 147.1
[M-H]- 207.07752 141.6
[M+NH4]+ 226.11862 157.7
[M+K]+ 247.04796 139.5
[M+H-H2O]+ 191.08206 139.6
[M+HCOO]- 253.08300 159.7
[M+CH3COO]- 267.09865 175.4
[M+Na-2H]- 229.05947 149.4
[M]+ 208.08425 135.5
[M]- 208.08535 135.5
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