CID 4138553

4-phenyloxane-4-carboxylic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
C1COCCC1(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H14O3/c13-11(14)12(6-8-15-9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKey
BWHJLSRDMNLSET-UHFFFAOYSA-N
Compound name
4-phenyloxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
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 145.0
[M+Na]+ 229.083518 150.0
[M-H]- 205.087024 150.4
[M+NH4]+ 224.128123 163.1
[M+K]+ 245.057458 149.1
[M+H-H2O]+ 189.091560 138.8
[M+HCOO]- 251.092501 163.3
[M+CH3COO]- 265.108151 180.2
[M+Na-2H]- 227.068966 151.5
[M]+ 206.09375142 141.2
[M]- 206.09484858 141.2
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

patents stripe