CID 471682

7-methoxy-2,2-dimethyl-chromane-6-carboxylic acid

Structural Information

Molecular Formula
C13H16O4
SMILES
CC1(CCC2=CC(=C(C=C2O1)OC)C(=O)O)C
InChI
InChI=1S/C13H16O4/c1-13(2)5-4-8-6-9(12(14)15)11(16-3)7-10(8)17-13/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKey
JUGHBXNXYRNVCG-UHFFFAOYSA-N
Compound name
7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

236.10486 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 149.9
[M+Na]+ 259.094078 158.2
[M-H]- 235.097584 154.1
[M+NH4]+ 254.138683 169.2
[M+K]+ 275.068018 157.6
[M+H-H2O]+ 219.102120 144.7
[M+HCOO]- 281.103061 167.7
[M+CH3COO]- 295.118711 190.4
[M+Na-2H]- 257.079526 155.8
[M]+ 236.10431142 152.0
[M]- 236.10540858 152.0
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

No patent data available for this compound.