CID 522064

3-(butoxymethyl)heptane

Structural Information

Molecular Formula
C12H26O
SMILES
CCCCC(CC)COCCCC
InChI
InChI=1S/C12H26O/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3
InChIKey
XIUZCZSOJYCCTG-UHFFFAOYSA-N
Compound name
3-(butoxymethyl)heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

300
Patents

186.19836 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.205636 150.1
[M+Na]+ 209.187578 154.7
[M-H]- 185.191084 149.4
[M+NH4]+ 204.232183 170.2
[M+K]+ 225.161518 153.9
[M+H-H2O]+ 169.195620 144.7
[M+HCOO]- 231.196561 171.2
[M+CH3COO]- 245.212211 188.3
[M+Na-2H]- 207.173026 152.7
[M]+ 186.19781142 154.5
[M]- 186.19890858 154.5
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