CID 18793227

2-ethylbut-3-enoic acid

Structural Information

Molecular Formula
C6H10O2
SMILES
CCC(C=C)C(=O)O
InChI
InChI=1S/C6H10O2/c1-3-5(4-2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
InChIKey
WYZGMTDJCGEDAQ-UHFFFAOYSA-N
Compound name
2-ethylbut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14639
Patents

114.06808 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.075356 123.0
[M+Na]+ 137.057298 129.9
[M-H]- 113.060804 122.1
[M+NH4]+ 132.101903 144.9
[M+K]+ 153.031238 129.4
[M+H-H2O]+ 97.065340 119.0
[M+HCOO]- 159.066281 144.2
[M+CH3COO]- 173.081931 168.3
[M+Na-2H]- 135.042746 127.1
[M]+ 114.06753142 122.5
[M]- 114.06862858 122.5
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