CID 162987

6-methoxyindan-1-acetic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
COC1=CC2=C(CCC2CC(=O)O)C=C1
InChI
InChI=1S/C12H14O3/c1-15-10-5-4-8-2-3-9(6-12(13)14)11(8)7-10/h4-5,7,9H,2-3,6H2,1H3,(H,13,14)
InChIKey
ALAUISTUIQUUFF-UHFFFAOYSA-N
Compound name
2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

44
Patents

206.0943 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 144.4
[M+Na]+ 229.083518 152.1
[M-H]- 205.087024 147.7
[M+NH4]+ 224.128123 165.7
[M+K]+ 245.057458 149.6
[M+H-H2O]+ 189.091560 139.3
[M+HCOO]- 251.092501 165.5
[M+CH3COO]- 265.108151 183.9
[M+Na-2H]- 227.068966 147.8
[M]+ 206.09375142 145.4
[M]- 206.09484858 145.4
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