CID 136575877

1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

Structural Information

Molecular Formula
C9H14O3
SMILES
CC1(C2(CC(C2)(O1)C)C(=O)O)C
InChI
InChI=1S/C9H14O3/c1-7(2)9(6(10)11)4-8(3,5-9)12-7/h4-5H2,1-3H3,(H,10,11)
InChIKey
ZZQFZKCXTROSRE-UHFFFAOYSA-N
Compound name
1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

170.0943 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.10158 144.4
[M+Na]+ 193.08352 152.4
[M-H]- 169.08702 145.9
[M+NH4]+ 188.12812 169.3
[M+K]+ 209.05746 153.6
[M+H-H2O]+ 153.09156 140.8
[M+HCOO]- 215.09250 159.7
[M+CH3COO]- 229.10815 182.2
[M+Na-2H]- 191.06897 153.1
[M]+ 170.09375 159.2
[M]- 170.09485 159.2
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

patents stripe