CID 85633701

1824165-42-5

Structural Information

Molecular Formula
C9H13ClO3
SMILES
CC(C)(C)C1OC(=CC(=O)O1)CCl
InChI
InChI=1S/C9H13ClO3/c1-9(2,3)8-12-6(5-10)4-7(11)13-8/h4,8H,5H2,1-3H3
InChIKey
MSCCSZCAWRMCPD-UHFFFAOYSA-N
Compound name
2-tert-butyl-6-(chloromethyl)-1,3-dioxin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.05533 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06261 141.1
[M+Na]+ 227.04455 149.9
[M-H]- 203.04805 146.3
[M+NH4]+ 222.08915 159.0
[M+K]+ 243.01849 149.8
[M+H-H2O]+ 187.05259 137.2
[M+HCOO]- 249.05353 155.7
[M+CH3COO]- 263.06918 183.2
[M+Na-2H]- 225.03000 148.4
[M]+ 204.05478 145.2
[M]- 204.05588 145.2
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

No patent data available for this compound.