CID 34299

28645-03-6

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC1CC(C2C1CCC2)C(=O)O

InChI

InChI=1S/C10H16O2/c1-6-5-9(10(11)12)8-4-2-3-7(6)8/h6-9H,2-5H2,1H3,(H,11,12)

InChIKey

ALROYFVGHBWREY-UHFFFAOYSA-N

Compound name

3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 168.11504 Da
Monoisotopic Mass: 2.6
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]+	169.122316	139.9
[M+Na]+	191.104258	146.3
[M-H]-	167.107764	142.7
[M+NH4]+	186.148863	164.3
[M+K]+	207.078198	144.3
[M+H-H2O]+	151.112300	135.9
[M+HCOO]-	213.113241	159.0
[M+CH3COO]-	227.128891	177.0
[M+Na-2H]-	189.089706	139.8
[M]+	168.11449142	136.4
[M]-	168.11558858	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe