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

35
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

literature stripe

Patent stripe

patents stripe