CID 155822594

2503205-02-3

Structural Information

Molecular Formula
C13H14O3
SMILES
CC1(C(CC1=O)C2=CC=C(C=C2)C(=O)O)C
InChI
InChI=1S/C13H14O3/c1-13(2)10(7-11(13)14)8-3-5-9(6-4-8)12(15)16/h3-6,10H,7H2,1-2H3,(H,15,16)
InChIKey
KDUUVUCNBXMKJF-UHFFFAOYSA-N
Compound name
4-(2,2-dimethyl-3-oxocyclobutyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.101576 146.2
[M+Na]+ 241.083518 153.5
[M-H]- 217.087024 152.2
[M+NH4]+ 236.128123 159.8
[M+K]+ 257.057458 154.0
[M+H-H2O]+ 201.091560 136.3
[M+HCOO]- 263.092501 166.1
[M+CH3COO]- 277.108151 190.4
[M+Na-2H]- 239.068966 149.3
[M]+ 218.09375142 155.1
[M]- 218.09484858 155.1
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.