CID 117328

Terpenylic acid

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CC1(C(CC(=O)O1)CC(=O)O)C

InChI

InChI=1S/C8H12O4/c1-8(2)5(3-6(9)10)4-7(11)12-8/h5H,3-4H2,1-2H3,(H,9,10)

InChIKey

NQWMPKJASNNZMJ-UHFFFAOYSA-N

Compound name

2-(2,2-dimethyl-5-oxooxolan-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 46
Patents: 172.07356 Da
Monoisotopic Mass: 0.2
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]+	173.080836	132.6
[M+Na]+	195.062778	140.8
[M-H]-	171.066284	135.9
[M+NH4]+	190.107383	154.9
[M+K]+	211.036718	141.2
[M+H-H2O]+	155.070820	129.4
[M+HCOO]-	217.071761	153.1
[M+CH3COO]-	231.087411	175.6
[M+Na-2H]-	193.048226	136.8
[M]+	172.07301142	133.6
[M]-	172.07410858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe