CID 70455635

2-phenyloxane-2-carboxylic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
C1CCOC(C1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H14O3/c13-11(14)12(8-4-5-9-15-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
InChIKey
RPDIVAZCAWHTTK-UHFFFAOYSA-N
Compound name
2-phenyloxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

206.0943 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe