CID 57398987

Tbf49whm83

Structural Information

Molecular Formula
C15H23N3O3
SMILES
CC(C)(CO)[C@@H]1C[C@@H](C2=C(N1)C=CC(=C2)[N+](=O)[O-])N(C)C
InChI
InChI=1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3/t13-,14-/m0/s1
InChIKey
YNYAUBNZRZVNLX-KBPBESRZSA-N
Compound name
2-[(2S,4S)-4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

25
Patents

293.17395 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.18123 166.5
[M+Na]+ 316.16317 170.6
[M-H]- 292.16667 167.9
[M+NH4]+ 311.20777 180.1
[M+K]+ 332.13711 163.9
[M+H-H2O]+ 276.17121 164.4
[M+HCOO]- 338.17215 183.0
[M+CH3COO]- 352.18780 200.4
[M+Na-2H]- 314.14862 172.6
[M]+ 293.17340 162.7
[M]- 293.17450 162.7
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.