CID 97616566

3-methoxy-1-phenylcyclobutanecarboxylic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
COC1CC(C1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H14O3/c1-15-10-7-12(8-10,11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)
InChIKey
BKHRPBXTZLCMOJ-UHFFFAOYSA-N
Compound name
3-methoxy-1-phenylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 143.7
[M+Na]+ 229.083518 149.5
[M-H]- 205.087024 149.2
[M+NH4]+ 224.128123 157.3
[M+K]+ 245.057458 150.7
[M+H-H2O]+ 189.091560 133.4
[M+HCOO]- 251.092501 163.9
[M+CH3COO]- 265.108151 186.0
[M+Na-2H]- 227.068966 148.6
[M]+ 206.09375142 152.3
[M]- 206.09484858 152.3
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.