CID 537329

3-ethyl-2,7-dimethyloctane

Structural Information

Molecular Formula
C12H26
SMILES
CCC(CCCC(C)C)C(C)C
InChI
InChI=1S/C12H26/c1-6-12(11(4)5)9-7-8-10(2)3/h10-12H,6-9H2,1-5H3
InChIKey
XEMFRSYZKNPRTA-UHFFFAOYSA-N
Compound name
3-ethyl-2,7-dimethyloctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

170.20345 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.210726 147.1
[M+Na]+ 193.192668 151.2
[M-H]- 169.196174 146.7
[M+NH4]+ 188.237273 167.8
[M+K]+ 209.166608 150.9
[M+H-H2O]+ 153.200710 142.2
[M+HCOO]- 215.201651 166.0
[M+CH3COO]- 229.217301 188.1
[M+Na-2H]- 191.178116 147.3
[M]+ 170.20290142 148.7
[M]- 170.20399858 148.7
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