CID 177338

Jineol

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC2=CC(=CN=C2C(=C1)O)O
InChI
InChI=1S/C9H7NO2/c11-7-4-6-2-1-3-8(12)9(6)10-5-7/h1-5,11-12H
InChIKey
IGDFDIZIHMFYGR-UHFFFAOYSA-N
Compound name
quinoline-3,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

37
Patents

161.04768 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 129.5
[M+Na]+ 184.03690 139.4
[M-H]- 160.04040 130.8
[M+NH4]+ 179.08150 149.0
[M+K]+ 200.01084 135.8
[M+H-H2O]+ 144.04494 123.7
[M+HCOO]- 206.04588 150.2
[M+CH3COO]- 220.06153 143.1
[M+Na-2H]- 182.02235 138.8
[M]+ 161.04713 128.7
[M]- 161.04823 128.7
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