CID 11084346

Hexanal butane-2,3-diol acetal

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCC1OC(C(O1)C)C
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-10-11-8(2)9(3)12-10/h8-10H,4-7H2,1-3H3
InChIKey
CMOJDAJROWMHLQ-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-pentyl-1,3-dioxolane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

26
Patents

172.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 140.7
[M+Na]+ 195.135548 147.5
[M-H]- 171.139054 145.1
[M+NH4]+ 190.180153 160.8
[M+K]+ 211.109488 148.7
[M+H-H2O]+ 155.143590 136.0
[M+HCOO]- 217.144531 161.2
[M+CH3COO]- 231.160181 181.6
[M+Na-2H]- 193.120996 144.8
[M]+ 172.14578142 143.6
[M]- 172.14687858 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe