CID 6365734

3-isopropyl-2-methyl-2,5-heptadien-4-one

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

C/C=C/C(=O)C(=C(C)C)C(C)C

InChI

InChI=1S/C11H18O/c1-6-7-10(12)11(8(2)3)9(4)5/h6-8H,1-5H3/b7-6+

InChIKey

OBKOUVQSHQKPBW-VOTSOKGWSA-N

Compound name

(5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.13577 Da
Monoisotopic Mass: 3.4
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]+	167.14305	140.2
[M+Na]+	189.12499	145.7
[M-H]-	165.12849	140.3
[M+NH4]+	184.16959	160.9
[M+K]+	205.09893	144.7
[M+H-H2O]+	149.13303	135.8
[M+HCOO]-	211.13397	159.4
[M+CH3COO]-	225.14962	183.7
[M+Na-2H]-	187.11044	139.9
[M]+	166.13522	140.1
[M]-	166.13632	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe