CID 81490

2,2-bis(hydroxymethyl)butyl acrylate

Structural Information

Molecular Formula
C9H16O4
SMILES
CCC(CO)(CO)COC(=O)C=C
InChI
InChI=1S/C9H16O4/c1-3-8(12)13-7-9(4-2,5-10)6-11/h3,10-11H,1,4-7H2,2H3
InChIKey
SYENVBKSVVOOPS-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5626
Patents

188.10486 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 142.9
[M+Na]+ 211.094078 148.8
[M-H]- 187.097584 140.2
[M+NH4]+ 206.138683 161.3
[M+K]+ 227.068018 147.5
[M+H-H2O]+ 171.102120 138.7
[M+HCOO]- 233.103061 161.6
[M+CH3COO]- 247.118711 177.6
[M+Na-2H]- 209.079526 147.0
[M]+ 188.10431142 144.7
[M]- 188.10540858 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe