CID 155821197

Rac-(1r,4s,5s)-4-methoxybicyclo[3.2.0]heptane-1-carboxylic acid

Structural Information

Molecular Formula
C9H14O3
SMILES
CO[C@@H]1CC[C@@]2([C@H]1CC2)C(=O)O
InChI
InChI=1S/C9H14O3/c1-12-7-3-5-9(8(10)11)4-2-6(7)9/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+,9-/m0/s1
InChIKey
XGSWPOAYMYQPHO-OOZYFLPDSA-N
Compound name
(1S,4R,5R)-4-methoxybicyclo[3.2.0]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 135.2
[M+Na]+ 193.083518 140.8
[M-H]- 169.087024 138.3
[M+NH4]+ 188.128123 153.0
[M+K]+ 209.057458 142.4
[M+H-H2O]+ 153.091560 127.2
[M+HCOO]- 215.092501 153.8
[M+CH3COO]- 229.108151 179.5
[M+Na-2H]- 191.068966 139.2
[M]+ 170.09375142 143.1
[M]- 170.09484858 143.1
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.