CID 558757

6703-31-7

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

CC1(C2(CCC1(CC2=O)C(=O)O)C)C

InChI

InChI=1S/C11H16O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h4-6H2,1-3H3,(H,13,14)

InChIKey

RKFCLVFAFZYVCG-UHFFFAOYSA-N

Compound name

4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 196.10994 Da
Monoisotopic Mass: 1.1
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]+	197.11722	142.1
[M+Na]+	219.09916	151.8
[M-H]-	195.10266	144.5
[M+NH4]+	214.14376	172.0
[M+K]+	235.07310	149.1
[M+H-H2O]+	179.10720	141.0
[M+HCOO]-	241.10814	161.0
[M+CH3COO]-	255.12379	181.7
[M+Na-2H]-	217.08461	146.9
[M]+	196.10939	143.0
[M]-	196.11049	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe