CID 21224321

2385902-80-5

Structural Information

Molecular Formula
C7H11ClO3
SMILES
C1COCCC1(CCl)C(=O)O
InChI
InChI=1S/C7H11ClO3/c8-5-7(6(9)10)1-3-11-4-2-7/h1-5H2,(H,9,10)
InChIKey
DDEBYJAFMDXPCG-UHFFFAOYSA-N
Compound name
4-(chloromethyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.03967 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04695 133.9
[M+Na]+ 201.02889 140.3
[M-H]- 177.03239 136.3
[M+NH4]+ 196.07349 154.5
[M+K]+ 217.00283 139.2
[M+H-H2O]+ 161.03693 130.5
[M+HCOO]- 223.03787 147.8
[M+CH3COO]- 237.05352 173.2
[M+Na-2H]- 199.01434 140.4
[M]+ 178.03912 132.8
[M]- 178.04022 132.8
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

No patent data available for this compound.