CID 221596

(5-nitrofuran-2-yl)methyl 2-bromoacetate

Structural Information

Molecular Formula
C7H6BrNO5
SMILES
C1=C(OC(=C1)[N+](=O)[O-])COC(=O)CBr
InChI
InChI=1S/C7H6BrNO5/c8-3-7(10)13-4-5-1-2-6(14-5)9(11)12/h1-2H,3-4H2
InChIKey
LQGRFYQHIQYYSA-UHFFFAOYSA-N
Compound name
(5-nitrofuran-2-yl)methyl 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

262.94293 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.95021 150.6
[M+Na]+ 285.93215 161.2
[M-H]- 261.93565 157.6
[M+NH4]+ 280.97675 170.3
[M+K]+ 301.90609 149.2
[M+H-H2O]+ 245.94019 154.4
[M+HCOO]- 307.94113 173.7
[M+CH3COO]- 321.95678 183.6
[M+Na-2H]- 283.91760 158.3
[M]+ 262.94238 171.7
[M]- 262.94348 171.7
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