CID 11738

3,4,4-trimethylpent-2-ene

Structural Information

Molecular Formula
C8H16
SMILES
CC=C(C)C(C)(C)C
InChI
InChI=1S/C8H16/c1-6-7(2)8(3,4)5/h6H,1-5H3
InChIKey
FZQMZRXKWHQJAG-UHFFFAOYSA-N
Compound name
3,4,4-trimethylpent-2-ene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

419
Patents

112.1252 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.132476 125.5
[M+Na]+ 135.114418 132.7
[M-H]- 111.117924 126.2
[M+NH4]+ 130.159023 148.9
[M+K]+ 151.088358 132.4
[M+H-H2O]+ 95.122460 122.1
[M+HCOO]- 157.123401 146.5
[M+CH3COO]- 171.139051 172.3
[M+Na-2H]- 133.099866 131.2
[M]+ 112.12465142 125.7
[M]- 112.12574858 125.7
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