CID 7554

1,1,3-triethoxyhexane

Structural Information

Molecular Formula
C12H26O3
SMILES
CCCC(CC(OCC)OCC)OCC
InChI
InChI=1S/C12H26O3/c1-5-9-11(13-6-2)10-12(14-7-3)15-8-4/h11-12H,5-10H2,1-4H3
InChIKey
SYPLTTUVUZHTJR-UHFFFAOYSA-N
Compound name
1,1,3-triethoxyhexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

218.1882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.19548 156.6
[M+Na]+ 241.17742 160.8
[M-H]- 217.18092 155.9
[M+NH4]+ 236.22202 175.2
[M+K]+ 257.15136 161.4
[M+H-H2O]+ 201.18546 150.7
[M+HCOO]- 263.18640 177.1
[M+CH3COO]- 277.20205 192.9
[M+Na-2H]- 239.16287 157.9
[M]+ 218.18765 163.2
[M]- 218.18875 163.2
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