CID 83036

13002-09-0

Structural Information

Molecular Formula
C12H26O2
SMILES
CC(C)CCOC(C)OCCC(C)C
InChI
InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3
InChIKey
LXKCTPBHCJDSKC-UHFFFAOYSA-N
Compound name
3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

120
Patents

202.19328 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.20056 153.8
[M+Na]+ 225.18250 157.9
[M-H]- 201.18600 153.2
[M+NH4]+ 220.22710 173.1
[M+K]+ 241.15644 158.5
[M+H-H2O]+ 185.19054 148.4
[M+HCOO]- 247.19148 173.1
[M+CH3COO]- 261.20713 191.8
[M+Na-2H]- 223.16795 153.8
[M]+ 202.19273 158.3
[M]- 202.19383 158.3
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