CID 177800224

3-(4-methoxyoxan-4-yl)benzoic acid

Structural Information

Molecular Formula
C13H16O4
SMILES
COC1(CCOCC1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H16O4/c1-16-13(5-7-17-8-6-13)11-4-2-3-10(9-11)12(14)15/h2-4,9H,5-8H2,1H3,(H,14,15)
InChIKey
NWDIRQRFROPBEU-UHFFFAOYSA-N
Compound name
3-(4-methoxyoxan-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.10486 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 151.9
[M+Na]+ 259.094078 157.2
[M-H]- 235.097584 157.5
[M+NH4]+ 254.138683 169.0
[M+K]+ 275.068018 156.8
[M+H-H2O]+ 219.102120 145.5
[M+HCOO]- 281.103061 170.0
[M+CH3COO]- 295.118711 186.5
[M+Na-2H]- 257.079526 157.3
[M]+ 236.10431142 150.3
[M]- 236.10540858 150.3
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.