CID 63015586

3-methyloxane-3-carboxylic acid

Structural Information

Molecular Formula
C7H12O3
SMILES
CC1(CCCOC1)C(=O)O
InChI
InChI=1S/C7H12O3/c1-7(6(8)9)3-2-4-10-5-7/h2-5H2,1H3,(H,8,9)
InChIKey
GYXCLKMUISFKJR-UHFFFAOYSA-N
Compound name
3-methyloxane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

144.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 128.8
[M+Na]+ 167.06786 134.5
[M-H]- 143.07136 131.4
[M+NH4]+ 162.11246 149.9
[M+K]+ 183.04180 135.5
[M+H-H2O]+ 127.07590 124.6
[M+HCOO]- 189.07684 147.2
[M+CH3COO]- 203.09249 169.3
[M+Na-2H]- 165.05331 135.7
[M]+ 144.07809 125.8
[M]- 144.07919 125.8
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