CID 86758

474-98-6

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

CC1(C2CCC1(C(=O)C2C(=O)O)C)C

InChI

InChI=1S/C11H16O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)

InChIKey

XNMVAVGXJZFTEH-UHFFFAOYSA-N

Compound name

4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 307
Patents: 196.10994 Da
Monoisotopic Mass: 2.5
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	142.3
[M+Na]+	219.09916	151.9
[M-H]-	195.10266	144.7
[M+NH4]+	214.14376	170.6
[M+K]+	235.07310	149.3
[M+H-H2O]+	179.10720	140.9
[M+HCOO]-	241.10814	161.3
[M+CH3COO]-	255.12379	182.9
[M+Na-2H]-	217.08461	145.3
[M]+	196.10939	143.2
[M]-	196.11049	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe