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
cis-(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]+ 173.080836 134.1
[M+Na]+ 195.062778 144.5
[M-H]- 171.066284 138.3
[M+NH4]+ 190.107383 151.3
[M+K]+ 211.036718 143.5
[M+H-H2O]+ 155.070820 130.6
[M+HCOO]- 217.071761 154.9
[M+CH3COO]- 231.087411 181.6
[M+Na-2H]- 193.048226 137.9
[M]+ 172.07301142 139.8
[M]- 172.07410858 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.