CID 51806

3-ethylheptane

Structural Information

Molecular Formula
C9H20
SMILES
CCCCC(CC)CC
InChI
InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3
InChIKey
PSVQKOKKLWHNRP-UHFFFAOYSA-N
Compound name
3-ethylheptane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4840
Patents

128.1565 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.163776 132.7
[M+Na]+ 151.145718 138.5
[M-H]- 127.149224 132.7
[M+NH4]+ 146.190323 155.2
[M+K]+ 167.119658 138.2
[M+H-H2O]+ 111.153760 128.2
[M+HCOO]- 173.154701 154.6
[M+CH3COO]- 187.170351 177.4
[M+Na-2H]- 149.131166 137.1
[M]+ 128.15595142 134.6
[M]- 128.15704858 134.6
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