CID 117902909

Sodium (1s,2s)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylate

Structural Information

Molecular Formula
C6H10O3
SMILES
C[C@@]1(C[C@@H]1CO)C(=O)O
InChI
InChI=1S/C6H10O3/c1-6(5(8)9)2-4(6)3-7/h4,7H,2-3H2,1H3,(H,8,9)/t4-,6+/m1/s1
InChIKey
DBXUKTJUQGYFBS-XINAWCOVSA-N
Compound name
trans-(1S,2S)-2-(hydroxymethyl)-1-methylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

130.06299 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.070266 124.7
[M+Na]+ 153.052208 134.7
[M-H]- 129.055714 127.6
[M+NH4]+ 148.096813 142.7
[M+K]+ 169.026148 133.1
[M+H-H2O]+ 113.060250 121.3
[M+HCOO]- 175.061191 145.4
[M+CH3COO]- 189.076841 170.8
[M+Na-2H]- 151.037656 130.8
[M]+ 130.06244142 127.5
[M]- 130.06353858 127.5
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

patents stripe