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: 90
Patents: 253.11028 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.11756	158.4
[M+Na]+	276.09950	164.7
[M-H]-	252.10300	162.2
[M+NH4]+	271.14410	172.9
[M+K]+	292.07344	160.1
[M+H-H2O]+	236.10754	150.3
[M+HCOO]-	298.10848	178.1
[M+CH3COO]-	312.12413	192.7
[M+Na-2H]-	274.08495	161.9
[M]+	253.10973	157.3
[M]-	253.11083	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe