CID 103398

65416-35-5

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCCCCCCC1(C(O1)C(=O)O)C
InChI
InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-12(2)10(15-12)11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
InChIKey
GLHDTOZHBNFVQW-UHFFFAOYSA-N
Compound name
3-methyl-3-octyloxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.15689 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 150.4
[M+Na]+ 237.146108 158.4
[M-H]- 213.149614 154.2
[M+NH4]+ 232.190713 164.7
[M+K]+ 253.120048 157.4
[M+H-H2O]+ 197.154150 145.4
[M+HCOO]- 259.155091 169.7
[M+CH3COO]- 273.170741 190.6
[M+Na-2H]- 235.131556 155.0
[M]+ 214.15634142 157.7
[M]- 214.15743858 157.7
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

No patent data available for this compound.