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]+ 215.16417 150.4
[M+Na]+ 237.14611 158.4
[M-H]- 213.14961 154.2
[M+NH4]+ 232.19071 164.7
[M+K]+ 253.12005 157.4
[M+H-H2O]+ 197.15415 145.4
[M+HCOO]- 259.15509 169.7
[M+CH3COO]- 273.17074 190.6
[M+Na-2H]- 235.13156 155.0
[M]+ 214.15634 157.7
[M]- 214.15744 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.