CID 13855819

28127-66-4

Structural Information

Molecular Formula
C5H8O3
SMILES
C/C(=C\CO)/C(=O)O
InChI
InChI=1S/C5H8O3/c1-4(2-3-6)5(7)8/h2,6H,3H2,1H3,(H,7,8)/b4-2+
InChIKey
NCQCQZXQBYAHBZ-DUXPYHPUSA-N
Compound name
(E)-4-hydroxy-2-methylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

116.04734 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.054616 122.5
[M+Na]+ 139.036558 129.4
[M-H]- 115.040064 120.3
[M+NH4]+ 134.081163 143.6
[M+K]+ 155.010498 128.7
[M+H-H2O]+ 99.044600 118.6
[M+HCOO]- 161.045541 142.7
[M+CH3COO]- 175.061191 164.0
[M+Na-2H]- 137.022006 126.5
[M]+ 116.04679142 121.1
[M]- 116.04788858 121.1
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