CID 90846

22833-72-3

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CC1(C2CCC(C2)C1CCC(=O)OC)C

InChI

InChI=1S/C13H22O2/c1-13(2)10-5-4-9(8-10)11(13)6-7-12(14)15-3/h9-11H,4-8H2,1-3H3

InChIKey

NYCUNWVIVVNUNY-UHFFFAOYSA-N

Compound name

methyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.16199 Da
Monoisotopic Mass: 3.5
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]+	211.169266	152.9
[M+Na]+	233.151208	159.9
[M-H]-	209.154714	155.6
[M+NH4]+	228.195813	179.2
[M+K]+	249.125148	157.8
[M+H-H2O]+	193.159250	149.4
[M+HCOO]-	255.160191	172.3
[M+CH3COO]-	269.175841	188.7
[M+Na-2H]-	231.136656	153.9
[M]+	210.16144142	154.5
[M]-	210.16253858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe