CID 11714

3-methyl-1,2-butadiene

Structural Information

Molecular Formula
C5H8
SMILES
CC(=C=C)C
InChI
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3
InChIKey
PAKGDPSCXSUALC-UHFFFAOYSA-N
Compound name
3-methylbuta-1,2-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

2830
Patents

68.0626 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 69.069876 110.6
[M+Na]+ 91.051818 118.7
[M-H]- 67.055324 111.4
[M+NH4]+ 86.096423 135.4
[M+K]+ 107.02576 118.3
[M+H-H2O]+ 51.059860 107.2
[M+HCOO]- 113.06080 134.2
[M+CH3COO]- 127.07645 162.6
[M+Na-2H]- 89.037266 117.4
[M]+ 68.062051 109.4
[M]- 68.063149 109.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe