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

literature stripe

Patent stripe

patents stripe