CID 21905

Einecs 227-167-4

Structural Information

Molecular Formula
C11H22O3
SMILES
CCCCC(CC)C1OCC(O1)CO
InChI
InChI=1S/C11H22O3/c1-3-5-6-9(4-2)11-13-8-10(7-12)14-11/h9-12H,3-8H2,1-2H3
InChIKey
VNMRSUHVTDURNJ-UHFFFAOYSA-N
Compound name
(2-heptan-3-yl-1,3-dioxolan-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

202.15689 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.164166 150.5
[M+Na]+ 225.146108 155.1
[M-H]- 201.149614 153.0
[M+NH4]+ 220.190713 168.1
[M+K]+ 241.120048 156.0
[M+H-H2O]+ 185.154150 145.4
[M+HCOO]- 247.155091 168.4
[M+CH3COO]- 261.170741 183.7
[M+Na-2H]- 223.131556 152.9
[M]+ 202.15634142 152.3
[M]- 202.15743858 152.3
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