CID 439251

Pantoic acid

Structural Information

Molecular Formula
C6H12O4
SMILES
CC(C)(CO)[C@H](C(=O)O)O
InChI
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1
InChIKey
OTOIIPJYVQJATP-BYPYZUCNSA-N
Compound name
(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

68
References

3698
Patents

148.07356 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.080836 131.0
[M+Na]+ 171.062778 137.1
[M-H]- 147.066284 127.4
[M+NH4]+ 166.107383 150.2
[M+K]+ 187.036718 136.8
[M+H-H2O]+ 131.070820 127.5
[M+HCOO]- 193.071761 147.9
[M+CH3COO]- 207.087411 168.5
[M+Na-2H]- 169.048226 134.8
[M]+ 148.07301142 129.8
[M]- 148.07410858 129.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.