CID 6437388

75987-08-5

Structural Information

Molecular Formula
C16H15NO2
SMILES
C/C(=C\C1=CC=C(C=C1)CC2=CN=CC=C2)/C(=O)O
InChI
InChI=1S/C16H15NO2/c1-12(16(18)19)9-13-4-6-14(7-5-13)10-15-3-2-8-17-11-15/h2-9,11H,10H2,1H3,(H,18,19)/b12-9+
InChIKey
XMXMKWBRPQAPEB-FMIVXFBMSA-N
Compound name
(E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

125
References

89
Patents

253.11028 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.11756 159.2
[M+Na]+ 276.09950 172.8
[M+NH4]+ 271.14410 166.4
[M+K]+ 292.07344 165.8
[M-H]- 252.10300 162.1
[M+Na-2H]- 274.08495 167.3
[M]+ 253.10973 161.9
[M]- 253.11083 161.9
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