CID 110801

20279-31-6

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CCCCC(=O)OC1CC2CCC1(C2(C)C)C

InChI

InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3

InChIKey

ILUAVCBOWYHFAI-UHFFFAOYSA-N

Compound name

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pentanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 184
Patents: 238.19328 Da
Monoisotopic Mass: 4.7
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]+	239.20056	160.2
[M+Na]+	261.18250	167.4
[M-H]-	237.18600	162.8
[M+NH4]+	256.22710	187.3
[M+K]+	277.15644	164.7
[M+H-H2O]+	221.19054	157.2
[M+HCOO]-	283.19148	178.9
[M+CH3COO]-	297.20713	194.3
[M+Na-2H]-	259.16795	161.5
[M]+	238.19273	162.8
[M]-	238.19383	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe