CID 114518

13429-83-9

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

CC1(C2(CCC1(OC2=O)C(=O)O)C)C

InChI

InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)

InChIKey

KPWKPGFLZGMMFX-UHFFFAOYSA-N

Compound name

4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 2431
Patents: 198.0892 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.09648	140.4
[M+Na]+	221.07842	147.7
[M+NH4]+	216.12302	151.8
[M+K]+	237.05236	142.9
[M-H]-	197.08192	139.6
[M+Na-2H]-	219.06387	143.9
[M]+	198.08865	141.3
[M]-	198.08975	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe