CID 5053

Resmethrin

Structural Information

Molecular Formula

C₂₂H₂₆O₃

SMILES

CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C

InChI

InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3

InChIKey

VEMKTZHHVJILDY-UHFFFAOYSA-N

Compound name

(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 195
References: 65352
Patents: 338.1882 Da
Monoisotopic Mass: 6.1
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]+	339.195476	177.4
[M+Na]+	361.177418	185.9
[M-H]-	337.180924	188.5
[M+NH4]+	356.222023	189.0
[M+K]+	377.151358	183.0
[M+H-H2O]+	321.185460	171.1
[M+HCOO]-	383.186401	198.0
[M+CH3COO]-	397.202051	214.1
[M+Na-2H]-	359.162866	177.3
[M]+	338.18765142	184.9
[M]-	338.18874858	184.9

Literature stripe

literature stripe

Patent stripe

patents stripe