CID 61041

Safranal

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

CC1=C(C(CC=C1)(C)C)C=O

InChI

InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3

InChIKey

SGAWOGXMMPSZPB-UHFFFAOYSA-N

Compound name

2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 218
References: 2906
Patents: 150.10446 Da
Monoisotopic Mass: 2.1
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]+	151.11174	131.6
[M+Na]+	173.09368	145.1
[M+NH4]+	168.13828	142.4
[M+K]+	189.06762	136.1
[M-H]-	149.09718	134.3
[M+Na-2H]-	171.07913	140.0
[M]+	150.10391	134.6
[M]-	150.10501	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe