CID 442422

Dolichodial

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O

InChI

InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1

InChIKey

BORBLDJNKYHVJP-FXBDTBDDSA-N

Compound name

(1R,2S,5S)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 326
Patents: 166.09938 Da
Monoisotopic Mass: 1.5
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]+	167.10666	136.0
[M+Na]+	189.08860	143.3
[M-H]-	165.09210	139.5
[M+NH4]+	184.13320	158.5
[M+K]+	205.06254	141.4
[M+H-H2O]+	149.09664	131.3
[M+HCOO]-	211.09758	158.0
[M+CH3COO]-	225.11323	179.7
[M+Na-2H]-	187.07405	137.0
[M]+	166.09883	135.0
[M]-	166.09993	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe