CID 440873

(s)-3-hydroxy-2-methylpropanoic acid

Structural Information

Molecular Formula
C4H8O3
SMILES
C[C@@H](CO)C(=O)O
InChI
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
InChIKey
DBXBTMSZEOQQDU-VKHMYHEASA-N
Compound name
(2S)-3-hydroxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

101
References

12549
Patents

104.04734 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.05462 119.1
[M+Na]+ 127.03656 126.2
[M-H]- 103.04006 117.1
[M+NH4]+ 122.08116 140.7
[M+K]+ 143.01050 126.3
[M+H-H2O]+ 87.044600 115.4
[M+HCOO]- 149.04554 139.5
[M+CH3COO]- 163.06119 162.5
[M+Na-2H]- 125.02201 123.7
[M]+ 104.04679 118.2
[M]- 104.04789 118.2
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