CID 18795953

(2e)-4-phenoxybut-2-enoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1=CC=C(C=C1)OC/C=C/C(=O)O

InChI

InChI=1S/C10H10O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)/b7-4+

InChIKey

ZOIZRXWCNRPRJL-QPJJXVBHSA-N

Compound name

(E)-4-phenoxybut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 178.06299 Da
Monoisotopic Mass: 2.1
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]+	179.070266	136.6
[M+Na]+	201.052208	143.5
[M-H]-	177.055714	138.7
[M+NH4]+	196.096813	155.8
[M+K]+	217.026148	141.2
[M+H-H2O]+	161.060250	130.8
[M+HCOO]-	223.061191	159.5
[M+CH3COO]-	237.076841	176.2
[M+Na-2H]-	199.037656	142.6
[M]+	178.06244142	137.2
[M]-	178.06353858	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe