CID 6326324

(2s)-2-(acetyloxy)propanoic acid

Structural Information

Molecular Formula
C5H8O4
SMILES
C[C@@H](C(=O)O)OC(=O)C
InChI
InChI=1S/C5H8O4/c1-3(5(7)8)9-4(2)6/h3H,1-2H3,(H,7,8)/t3-/m0/s1
InChIKey
WTLNOANVTIKPEE-VKHMYHEASA-N
Compound name
(2S)-2-acetyloxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

77
References

8421
Patents

132.04225 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.049526 123.9
[M+Na]+ 155.031468 131.1
[M-H]- 131.034974 123.3
[M+NH4]+ 150.076073 145.1
[M+K]+ 171.005408 132.3
[M+H-H2O]+ 115.039510 119.8
[M+HCOO]- 177.040451 145.0
[M+CH3COO]- 191.056101 169.6
[M+Na-2H]- 153.016916 127.4
[M]+ 132.04170142 125.4
[M]- 132.04279858 125.4
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