CID 169324

31572-04-0

Structural Information

Molecular Formula
C5H8O3
SMILES
CC(C=C)(C(=O)O)O
InChI
InChI=1S/C5H8O3/c1-3-5(2,8)4(6)7/h3,8H,1H2,2H3,(H,6,7)
InChIKey
SXQCPXKZTFJHQI-UHFFFAOYSA-N
Compound name
2-hydroxy-2-methylbut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1276
Patents

116.04734 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.054616 121.4
[M+Na]+ 139.036558 129.0
[M-H]- 115.040064 119.4
[M+NH4]+ 134.081163 142.7
[M+K]+ 155.010498 128.2
[M+H-H2O]+ 99.044600 118.2
[M+HCOO]- 161.045541 141.1
[M+CH3COO]- 175.061191 164.0
[M+Na-2H]- 137.022006 127.5
[M]+ 116.04679142 120.3
[M]- 116.04788858 120.3
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