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]+ 235.14411 154.0
[M+Na]+ 257.12605 161.1
[M-H]- 233.12955 154.1
[M+NH4]+ 252.17065 171.6
[M+K]+ 273.09999 156.7
[M+H-H2O]+ 217.13409 147.6
[M+HCOO]- 279.13503 167.4
[M+CH3COO]- 293.15068 164.3
[M+Na-2H]- 255.11150 157.8
[M]+ 234.13628 149.1
[M]- 234.13738 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.