CID 18386436

2-propenoic acid, 2-methyl-, 1,3-dioxan-5-yl ester

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=C)C(=O)OC1COCOC1
InChI
InChI=1S/C8H12O4/c1-6(2)8(9)12-7-3-10-5-11-4-7/h7H,1,3-5H2,2H3
InChIKey
MKWLYHVMTQWQHI-UHFFFAOYSA-N
Compound name
1,3-dioxan-5-yl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

79
Patents

172.07356 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 135.6
[M+Na]+ 195.06278 140.5
[M-H]- 171.06628 139.8
[M+NH4]+ 190.10738 152.8
[M+K]+ 211.03672 143.1
[M+H-H2O]+ 155.07082 130.0
[M+HCOO]- 217.07176 153.7
[M+CH3COO]- 231.08741 177.1
[M+Na-2H]- 193.04823 141.0
[M]+ 172.07301 135.2
[M]- 172.07411 135.2
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