CID 75481294

Methyl 4-bromooxane-4-carboxylate

Structural Information

Molecular Formula
C7H11BrO3
SMILES
COC(=O)C1(CCOCC1)Br
InChI
InChI=1S/C7H11BrO3/c1-10-6(9)7(8)2-4-11-5-3-7/h2-5H2,1H3
InChIKey
IRZPHSPDRUMIIN-UHFFFAOYSA-N
Compound name
methyl 4-bromooxane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

221.98917 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99645 138.9
[M+Na]+ 244.97839 148.2
[M-H]- 220.98189 145.3
[M+NH4]+ 240.02299 161.1
[M+K]+ 260.95233 140.8
[M+H-H2O]+ 204.98643 140.2
[M+HCOO]- 266.98737 156.5
[M+CH3COO]- 281.00302 181.9
[M+Na-2H]- 242.96384 147.1
[M]+ 221.98862 156.5
[M]- 221.98972 156.5
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