CID 18524018

3648-77-9

Structural Information

Molecular Formula
C13H16O3
SMILES
CC1=CC=CC=C1C2(CCOCC2)C(=O)O
InChI
InChI=1S/C13H16O3/c1-10-4-2-3-5-11(10)13(12(14)15)6-8-16-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKey
GJTUCHXNPLAZDW-UHFFFAOYSA-N
Compound name
4-(2-methylphenyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 148.9
[M+Na]+ 243.09916 154.4
[M-H]- 219.10266 154.5
[M+NH4]+ 238.14376 166.8
[M+K]+ 259.07310 153.3
[M+H-H2O]+ 203.10720 142.7
[M+HCOO]- 265.10814 166.8
[M+CH3COO]- 279.12379 184.3
[M+Na-2H]- 241.08461 154.2
[M]+ 220.10939 145.9
[M]- 220.11049 145.9
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.