CID 124748849

2138214-59-0

Structural Information

Molecular Formula
C9H14O3
SMILES
C1CC[C@@H]2[C@H](C1)[C@@H](CO2)C(=O)O
InChI
InChI=1S/C9H14O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h6-8H,1-5H2,(H,10,11)/t6-,7-,8-/m1/s1
InChIKey
ZWELIZWEVXSHEJ-BWZBUEFSSA-N
Compound name
(3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.10158 135.8
[M+Na]+ 193.08352 140.9
[M-H]- 169.08702 138.6
[M+NH4]+ 188.12812 156.7
[M+K]+ 209.05746 140.5
[M+H-H2O]+ 153.09156 131.2
[M+HCOO]- 215.09250 152.5
[M+CH3COO]- 229.10815 174.8
[M+Na-2H]- 191.06897 139.3
[M]+ 170.09375 131.5
[M]- 170.09485 131.5
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.