CID 101416067

Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1s,2s,3s,4r)-

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC(=O)OC1C(C2CCC1(C2(C)C)C)O

InChI

InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3

InChIKey

QRRSWTCVSAQEPQ-UHFFFAOYSA-N

Compound name

(3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 212.14125 Da
Monoisotopic Mass: 1.9
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]+	213.148526	148.4
[M+Na]+	235.130468	157.4
[M-H]-	211.133974	150.6
[M+NH4]+	230.175073	176.3
[M+K]+	251.104408	155.1
[M+H-H2O]+	195.138510	146.8
[M+HCOO]-	257.139451	166.9
[M+CH3COO]-	271.155101	186.1
[M+Na-2H]-	233.115916	150.9
[M]+	212.14070142	150.2
[M]-	212.14179858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe