CID 5473433

19866-50-3

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC/C(=C/C(=O)O)/C

InChI

InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+

InChIKey

RSFQOQOSOMBPEJ-SNAWJCMRSA-N

Compound name

(E)-3-methylpent-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 495
Patents: 114.06808 Da
Monoisotopic Mass: 1.7
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]+	115.075356	123.1
[M+Na]+	137.057298	130.2
[M-H]-	113.060804	122.3
[M+NH4]+	132.101903	145.2
[M+K]+	153.031238	129.7
[M+H-H2O]+	97.065340	119.2
[M+HCOO]-	159.066281	144.4
[M+CH3COO]-	173.081931	167.6
[M+Na-2H]-	135.042746	127.3
[M]+	114.06753142	122.6
[M]-	114.06862858	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe