CID 6440990

1-(1-butenyl)-2,5-cycloheptadiene

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

CC/C=C/[C@H]1CC=CCC=C1

InChI

InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3+/t11-/m0/s1

InChIKey

KIFXGGYCNMHCSX-AEBAWRHJSA-N

Compound name

(6R)-6-[(E)-but-1-enyl]cyclohepta-1,4-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 148.1252 Da
Monoisotopic Mass: 3.7
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]+	149.132476	128.4
[M+Na]+	171.114418	132.3
[M-H]-	147.117924	132.4
[M+NH4]+	166.159023	148.2
[M+K]+	187.088358	134.1
[M+H-H2O]+	131.122460	124.1
[M+HCOO]-	193.123401	150.2
[M+CH3COO]-	207.139051	178.6
[M+Na-2H]-	169.099866	134.5
[M]+	148.12465142	123.8
[M]-	148.12574858	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe