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]+ 222.996446 138.9
[M+Na]+ 244.978388 148.2
[M-H]- 220.981894 145.3
[M+NH4]+ 240.022993 161.1
[M+K]+ 260.952328 140.8
[M+H-H2O]+ 204.986430 140.2
[M+HCOO]- 266.987371 156.5
[M+CH3COO]- 281.003021 181.9
[M+Na-2H]- 242.963836 147.1
[M]+ 221.98862142 156.5
[M]- 221.98971858 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