CID 165947593

2-[4-(bromomethyl)oxan-4-yl]acetic acid

Structural Information

Molecular Formula
C8H13BrO3
SMILES
C1COCCC1(CC(=O)O)CBr
InChI
InChI=1S/C8H13BrO3/c9-6-8(5-7(10)11)1-3-12-4-2-8/h1-6H2,(H,10,11)
InChIKey
RTEYSKZECFMOEV-UHFFFAOYSA-N
Compound name
2-[4-(bromomethyl)oxan-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.0048 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01208 144.6
[M+Na]+ 258.99402 152.9
[M-H]- 234.99752 149.3
[M+NH4]+ 254.03862 165.4
[M+K]+ 274.96796 144.3
[M+H-H2O]+ 219.00206 145.7
[M+HCOO]- 281.00300 160.3
[M+CH3COO]- 295.01865 182.9
[M+Na-2H]- 256.97947 151.6
[M]+ 236.00425 160.8
[M]- 236.00535 160.8
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.