CID 165994637

Rac-2-[(1r,2s)-2-(methoxycarbonyl)cyclobutyl]acetic acid, trans

Structural Information

Molecular Formula
C8H12O4
SMILES
COC(=O)[C@@H]1CC[C@H]1CC(=O)O
InChI
InChI=1S/C8H12O4/c1-12-8(11)6-3-2-5(6)4-7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1
InChIKey
XKEKCFWLAISBIY-NTSWFWBYSA-N
Compound name
2-[(1S,2R)-2-methoxycarbonylcyclobutyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 135.2
[M+Na]+ 195.062778 139.9
[M-H]- 171.066284 137.2
[M+NH4]+ 190.107383 148.1
[M+K]+ 211.036718 143.0
[M+H-H2O]+ 155.070820 124.9
[M+HCOO]- 217.071761 154.3
[M+CH3COO]- 231.087411 180.5
[M+Na-2H]- 193.048226 137.1
[M]+ 172.07301142 144.2
[M]- 172.07410858 144.2
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.