CID 13041473

81831-72-3

Structural Information

Molecular Formula
C8H12O4
SMILES
CC1([C@H]([C@H]1C(=O)OC)C(=O)O)C
InChI
InChI=1S/C8H12O4/c1-8(2)4(6(9)10)5(8)7(11)12-3/h4-5H,1-3H3,(H,9,10)/t4-,5+/m1/s1
InChIKey
LNIQYJXNDLAPKL-UHNVWZDZSA-N
Compound name
(1S,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.07356 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 134.1
[M+Na]+ 195.06278 144.5
[M-H]- 171.06628 138.3
[M+NH4]+ 190.10738 151.3
[M+K]+ 211.03672 143.5
[M+H-H2O]+ 155.07082 130.6
[M+HCOO]- 217.07176 154.9
[M+CH3COO]- 231.08741 181.6
[M+Na-2H]- 193.04823 137.9
[M]+ 172.07301 139.8
[M]- 172.07411 139.8
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

No patent data available for this compound.