CID 27533

(1r,3r)-1,2,3-trimethylcyclopentane

Structural Information

Molecular Formula

C₈H₁₆

SMILES

C[C@@H]1CC[C@H](C1C)C

InChI

InChI=1S/C8H16/c1-6-4-5-7(2)8(6)3/h6-8H,4-5H2,1-3H3/t6-,7-/m1/s1

InChIKey

VCWNHOPGKQCXIQ-RNFRBKRXSA-N

Compound name

(1R,3R)-1,2,3-trimethylcyclopentane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 800
Patents: 112.1252 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]+	113.13248	124.3
[M+Na]+	135.11442	131.9
[M-H]-	111.11792	128.0
[M+NH4]+	130.15902	149.4
[M+K]+	151.08836	131.0
[M+H-H2O]+	95.122460	120.0
[M+HCOO]-	157.12340	146.9
[M+CH3COO]-	171.13905	171.6
[M+Na-2H]-	133.09987	127.5
[M]+	112.12465	122.3
[M]-	112.12575	122.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe