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]+ 237.11214 149.9
[M+Na]+ 259.09408 158.2
[M-H]- 235.09758 154.1
[M+NH4]+ 254.13868 169.2
[M+K]+ 275.06802 157.6
[M+H-H2O]+ 219.10212 144.7
[M+HCOO]- 281.10306 167.7
[M+CH3COO]- 295.11871 190.4
[M+Na-2H]- 257.07953 155.8
[M]+ 236.10431 152.0
[M]- 236.10541 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.