CID 122163932

23472-39-1

Structural Information

Molecular Formula
C8H12O4
SMILES
C[C@@]1(CC[C@]1(C)C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O4/c1-7(5(9)10)3-4-8(7,2)6(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/t7-,8-/m1/s1
InChIKey
UAVBJCGFDYWJAG-HTQZYQBOSA-N
Compound name
(1S,2S)-1,2-dimethylcyclobutane-1,2-dicarboxylic 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]+ 173.08084 138.6
[M+Na]+ 195.06278 144.6
[M-H]- 171.06628 140.1
[M+NH4]+ 190.10738 154.7
[M+K]+ 211.03672 147.0
[M+H-H2O]+ 155.07082 131.7
[M+HCOO]- 217.07176 156.1
[M+CH3COO]- 231.08741 178.1
[M+Na-2H]- 193.04823 142.3
[M]+ 172.07301 146.7
[M]- 172.07411 146.7
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.