CID 135411107

Schembl13754999

Structural Information

Molecular Formula
C16H15NO3
SMILES
C1=CC=C(C=C1)CCC2=CN=C(C=C2)/C=C(/C(=O)O)\O
InChI
InChI=1S/C16H15NO3/c18-15(16(19)20)10-14-9-8-13(11-17-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,18H,6-7H2,(H,19,20)/b15-10-
InChIKey
ZKJGTMLEYRDRIZ-GDNBJRDFSA-N
Compound name
(Z)-2-hydroxy-3-[5-(2-phenylethyl)pyridin-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

269.1052 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11248 162.0
[M+Na]+ 292.09442 167.6
[M-H]- 268.09792 164.3
[M+NH4]+ 287.13902 175.0
[M+K]+ 308.06836 162.8
[M+H-H2O]+ 252.10246 153.8
[M+HCOO]- 314.10340 180.4
[M+CH3COO]- 328.11905 192.4
[M+Na-2H]- 290.07987 165.0
[M]+ 269.10465 160.4
[M]- 269.10575 160.4
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