CID 5352650

(e)-2,2-dimethylhept-3-ene

Structural Information

Molecular Formula
C9H18
SMILES
CCC/C=C/C(C)(C)C
InChI
InChI=1S/C9H18/c1-5-6-7-8-9(2,3)4/h7-8H,5-6H2,1-4H3/b8-7+
InChIKey
BQOCYCICSYUPRF-BQYQJAHWSA-N
Compound name
(E)-2,2-dimethylhept-3-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

390
Patents

126.140854 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.14813 130.5
[M+Na]+ 149.13007 137.6
[M-H]- 125.13358 130.9
[M+NH4]+ 144.17468 153.5
[M+K]+ 165.10401 136.6
[M+H-H2O]+ 109.13811 126.9
[M+HCOO]- 171.13906 152.1
[M+CH3COO]- 185.15470 174.5
[M+Na-2H]- 147.11552 136.9
[M]+ 126.14031 131.7
[M]- 126.14140 131.7
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