CID 7845

1,3-butadiene

Structural Information

Molecular Formula

C₄H₆

SMILES

C=CC=C

InChI

InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2

InChIKey

KAKZBPTYRLMSJV-UHFFFAOYSA-N

Compound name

buta-1,3-diene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1729
References: 228056
Patents: 54.04695 Da
Monoisotopic Mass: 2.0
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]+	55.054226	105.5
[M+Na]+	77.036168	114.2
[M-H]-	53.039674	106.4
[M+NH4]+	72.080773	130.8
[M+K]+	93.010108	113.6
[M+H-H2O]+	37.044210	102.2
[M+HCOO]-	99.045151	130.4
[M+CH3COO]-	113.06080	159.4
[M+Na-2H]-	75.021616	114.1
[M]+	54.046401	104.7
[M]-	54.047499	104.7

Literature stripe

literature stripe

Patent stripe

patents stripe