CID 3038706

41829-14-5

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC[C@H]3N)O)O
InChI
InChI=1S/C13H18N2O2/c1-15-5-4-7-6-10(16)13(17)12-8(14)2-3-9(15)11(7)12/h6,8-9,16-17H,2-5,14H2,1H3/t8-,9+/m1/s1
InChIKey
MVWUTIJOEDGWCY-BDAKNGLRSA-N
Compound name
(7R,9aS)-7-amino-1-methyl-2,3,7,8,9,9a-hexahydrobenzo[de]quinoline-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.13683 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.144106 154.0
[M+Na]+ 257.126048 161.1
[M-H]- 233.129554 154.1
[M+NH4]+ 252.170653 171.6
[M+K]+ 273.099988 156.7
[M+H-H2O]+ 217.134090 147.6
[M+HCOO]- 279.135031 167.4
[M+CH3COO]- 293.150681 164.3
[M+Na-2H]- 255.111496 157.8
[M]+ 234.13628142 149.1
[M]- 234.13737858 149.1
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.