CID 135417228

Chembl97679

Structural Information

Molecular Formula
C17H13NO2
SMILES
C1=CC=C2C(=C1)C=CC(=N2)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C17H13NO2/c19-16-10-6-12(11-17(16)20)5-8-14-9-7-13-3-1-2-4-15(13)18-14/h1-11,19-20H/b8-5+
InChIKey
VQWSTCIVRTWDLK-VMPITWQZSA-N
Compound name
4-[(E)-2-quinolin-2-ylethenyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

263.09464 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10192 159.7
[M+Na]+ 286.08386 168.6
[M-H]- 262.08736 163.7
[M+NH4]+ 281.12846 174.7
[M+K]+ 302.05780 161.9
[M+H-H2O]+ 246.09190 151.6
[M+HCOO]- 308.09284 179.1
[M+CH3COO]- 322.10849 171.1
[M+Na-2H]- 284.06931 166.3
[M]+ 263.09409 158.6
[M]- 263.09519 158.6
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