CID 3047631

Brn 1594358

Structural Information

Molecular Formula
C18H22N2O3
SMILES
CCC(=O)C1=CC=C(C=C1)OCC(CN2C=CC(=CC2=N)C)O
InChI
InChI=1S/C18H22N2O3/c1-3-17(22)14-4-6-16(7-5-14)23-12-15(21)11-20-9-8-13(2)10-18(20)19/h4-10,15,19,21H,3,11-12H2,1-2H3
InChIKey
UTASVPKSURYVMY-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-(2-imino-4-methylpyridin-1-yl)propoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.16306 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17034 174.6
[M+Na]+ 337.15228 180.5
[M-H]- 313.15578 178.5
[M+NH4]+ 332.19688 186.6
[M+K]+ 353.12622 176.3
[M+H-H2O]+ 297.16032 165.7
[M+HCOO]- 359.16126 194.7
[M+CH3COO]- 373.17691 209.1
[M+Na-2H]- 335.13773 176.0
[M]+ 314.16251 175.8
[M]- 314.16361 175.8
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.