CID 135524501

Chembl1163793

Structural Information

Molecular Formula
C18H18N2O2
SMILES
COC1=CC(=C(C=C1)/C=C/2\CCCN=C2C3=CN=CC=C3)O
InChI
InChI=1S/C18H18N2O2/c1-22-16-7-6-13(17(21)11-16)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+
InChIKey
NSXPRBNXDOFFPH-GXDHUFHOSA-N
Compound name
5-methoxy-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

294.13684 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14412 170.4
[M+Na]+ 317.12606 177.0
[M-H]- 293.12956 175.7
[M+NH4]+ 312.17066 181.8
[M+K]+ 333.10000 171.1
[M+H-H2O]+ 277.13410 159.9
[M+HCOO]- 339.13504 188.2
[M+CH3COO]- 353.15069 180.3
[M+Na-2H]- 315.11151 174.1
[M]+ 294.13629 167.5
[M]- 294.13739 167.5
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.