CID 21717795

Rac-(3ar,7ar)-octahydro-1h-indene-2-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C1CC[C@H]2CC(C[C@@H]2C1)C(=O)O

InChI

InChI=1S/C10H16O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h7-9H,1-6H2,(H,11,12)/t7-,8-/m0/s1

InChIKey

XJRGQKRVTRCMKT-YUMQZZPRSA-N

Compound name

(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 168.11504 Da
Monoisotopic Mass: 2.7
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	138.2
[M+Na]+	191.104258	142.8
[M-H]-	167.107764	140.3
[M+NH4]+	186.148863	160.5
[M+K]+	207.078198	140.8
[M+H-H2O]+	151.112300	133.4
[M+HCOO]-	213.113241	155.3
[M+CH3COO]-	227.128891	175.7
[M+Na-2H]-	189.089706	140.2
[M]+	168.11449142	132.2
[M]-	168.11558858	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.