CID 11210

3,3-dimethyl-1-butene

Structural Information

Molecular Formula
C6H12
SMILES
CC(C)(C)C=C
InChI
InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
InChIKey
PKXHXOTZMFCXSH-UHFFFAOYSA-N
Compound name
3,3-dimethylbut-1-ene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

28
References

20998
Patents

84.0939 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.101176 116.2
[M+Na]+ 107.08312 124.4
[M-H]- 83.086624 117.1
[M+NH4]+ 102.12772 140.7
[M+K]+ 123.05706 124.2
[M+H-H2O]+ 67.091160 113.1
[M+HCOO]- 129.09210 138.8
[M+CH3COO]- 143.10775 166.0
[M+Na-2H]- 105.06857 124.2
[M]+ 84.093351 116.3
[M]- 84.094449 116.3
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