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]+ 171.10158 135.2
[M+Na]+ 193.08352 140.8
[M-H]- 169.08702 138.3
[M+NH4]+ 188.12812 153.0
[M+K]+ 209.05746 142.4
[M+H-H2O]+ 153.09156 127.2
[M+HCOO]- 215.09250 153.8
[M+CH3COO]- 229.10815 179.5
[M+Na-2H]- 191.06897 139.2
[M]+ 170.09375 143.1
[M]- 170.09485 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.