CID 125468

Tiglic acid

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

C/C=C(\C)/C(=O)O

InChI

InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

InChIKey

UIERETOOQGIECD-ONEGZZNKSA-N

Compound name

(E)-2-methylbut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2231
References: 70181
Patents: 100.05243 Da
Monoisotopic Mass: 1.0
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]+	101.05971	118.4
[M+Na]+	123.04165	125.9
[M-H]-	99.045154	117.8
[M+NH4]+	118.08625	141.0
[M+K]+	139.01559	125.7
[M+H-H2O]+	83.049690	114.7
[M+HCOO]-	145.05063	140.0
[M+CH3COO]-	159.06628	164.5
[M+Na-2H]-	121.02710	123.1
[M]+	100.05188	117.5
[M]-	100.05298	117.6

Literature stripe

literature stripe

Patent stripe

patents stripe