CID 109294

Nopyl formate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC1(C2CC=C(C1C2)CCOC=O)C

InChI

InChI=1S/C12H18O2/c1-12(2)10-4-3-9(11(12)7-10)5-6-14-8-13/h3,8,10-11H,4-7H2,1-2H3

InChIKey

AUZXOWYWPAMYTN-UHFFFAOYSA-N

Compound name

2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl formate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 31
Patents: 194.13068 Da
Monoisotopic Mass: 2.6
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]+	195.13796	153.3
[M+Na]+	217.11990	159.4
[M-H]-	193.12340	152.9
[M+NH4]+	212.16450	172.9
[M+K]+	233.09384	160.1
[M+H-H2O]+	177.12794	145.0
[M+HCOO]-	239.12888	167.8
[M+CH3COO]-	253.14453	193.2
[M+Na-2H]-	215.10535	162.7
[M]+	194.13013	168.1
[M]-	194.13123	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe