CID 155820947

2751337-41-2

Structural Information

Molecular Formula
C9H14O3
SMILES
C1CC[C@H]2[C@@H](C1)CO[C@H]2C(=O)O
InChI
InChI=1S/C9H14O3/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h6-8H,1-5H2,(H,10,11)/t6-,7-,8+/m0/s1
InChIKey
XADWLYURZCLSKR-BIIVOSGPSA-N
Compound name
(1R,3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 135.8
[M+Na]+ 193.083518 140.9
[M-H]- 169.087024 138.6
[M+NH4]+ 188.128123 156.7
[M+K]+ 209.057458 140.5
[M+H-H2O]+ 153.091560 131.2
[M+HCOO]- 215.092501 152.5
[M+CH3COO]- 229.108151 174.8
[M+Na-2H]- 191.068966 139.3
[M]+ 170.09375142 131.5
[M]- 170.09484858 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.