CID 17824126

Indisan

Structural Information

Molecular Formula

C₁₆H₂₈O

SMILES

CC1C2CCC(C2)(C1(C)C)C3(CCCCC3)O

InChI

InChI=1S/C16H28O/c1-12-13-7-10-15(11-13,14(12,2)3)16(17)8-5-4-6-9-16/h12-13,17H,4-11H2,1-3H3

InChIKey

JMLPIRYUSKIOGR-UHFFFAOYSA-N

Compound name

1-(2,2,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.21402 Da
Monoisotopic Mass: 4.3
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]+	237.22130	160.6
[M+Na]+	259.20324	166.6
[M-H]-	235.20674	164.8
[M+NH4]+	254.24784	188.7
[M+K]+	275.17718	162.1
[M+H-H2O]+	219.21128	156.7
[M+HCOO]-	281.21222	175.4
[M+CH3COO]-	295.22787	171.9
[M+Na-2H]-	257.18869	161.9
[M]+	236.21347	155.4
[M]-	236.21457	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe