CID 6557

Isoprene

Structural Information

Molecular Formula

C₅H₈

SMILES

CC(=C)C=C

InChI

InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

InChIKey

RRHGJUQNOFWUDK-UHFFFAOYSA-N

Compound name

2-methylbuta-1,3-diene

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1818
References: 85532
Patents: 68.0626 Da
Monoisotopic Mass: 2.5
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]+	69.069876	110.4
[M+Na]+	91.051818	118.5
[M-H]-	67.055324	111.2
[M+NH4]+	86.096423	135.1
[M+K]+	107.02576	118.0
[M+H-H2O]+	51.059860	107.0
[M+HCOO]-	113.06080	134.0
[M+CH3COO]-	127.07645	163.3
[M+Na-2H]-	89.037266	117.2
[M]+	68.062051	109.3
[M]-	68.063149	109.3

Literature stripe

literature stripe

Patent stripe

patents stripe