CID 156376

75344-87-5

Structural Information

Molecular Formula
C18H18ClNO2
SMILES
C1CN([C@@H]2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O)CCCl
InChI
InChI=1S/C18H18ClNO2/c19-7-9-20-8-6-11-2-1-3-13-16(11)14(20)10-12-4-5-15(21)18(22)17(12)13/h1-5,14,21-22H,6-10H2/t14-/m1/s1
InChIKey
RMKWDBUEXHJPRZ-CQSZACIVSA-N
Compound name
(6aR)-6-(2-chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

29
Patents

315.1026 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10988 171.4
[M+Na]+ 338.09182 180.0
[M-H]- 314.09532 172.4
[M+NH4]+ 333.13642 187.8
[M+K]+ 354.06576 172.5
[M+H-H2O]+ 298.09986 164.3
[M+HCOO]- 360.10080 179.2
[M+CH3COO]- 374.11645 180.9
[M+Na-2H]- 336.07727 176.5
[M]+ 315.10205 172.0
[M]- 315.10315 172.0
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