CID 3013889

471-90-9

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC1=C(C(CCC1)(C)C)C(=O)O

InChI

InChI=1S/C10H16O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h4-6H2,1-3H3,(H,11,12)

InChIKey

XOQRKINTHIDGND-UHFFFAOYSA-N

Compound name

2,6,6-trimethylcyclohexene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 36
Patents: 168.11504 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]+	169.122316	135.5
[M+Na]+	191.104258	142.8
[M-H]-	167.107764	138.0
[M+NH4]+	186.148863	157.7
[M+K]+	207.078198	141.5
[M+H-H2O]+	151.112300	131.6
[M+HCOO]-	213.113241	155.0
[M+CH3COO]-	227.128891	178.3
[M+Na-2H]-	189.089706	139.5
[M]+	168.11449142	133.7
[M]-	168.11558858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe