CID 162988

5,6-dimethoxyindan-1-acetic acid

Structural Information

Molecular Formula
C13H16O4
SMILES
COC1=C(C=C2C(CCC2=C1)CC(=O)O)OC
InChI
InChI=1S/C13H16O4/c1-16-11-5-8-3-4-9(6-13(14)15)10(8)7-12(11)17-2/h5,7,9H,3-4,6H2,1-2H3,(H,14,15)
InChIKey
QDTUIHOOSMFIDM-UHFFFAOYSA-N
Compound name
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

236.10486 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 151.3
[M+Na]+ 259.09408 159.3
[M-H]- 235.09758 154.7
[M+NH4]+ 254.13868 171.6
[M+K]+ 275.06802 157.2
[M+H-H2O]+ 219.10212 146.1
[M+HCOO]- 281.10306 172.2
[M+CH3COO]- 295.11871 190.2
[M+Na-2H]- 257.07953 153.6
[M]+ 236.10431 154.5
[M]- 236.10541 154.5
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

patents stripe