CID 97181958

En300-27721682

Structural Information

Molecular Formula
C6H8BrNO
SMILES
C1C[C@H]2[C@@H](C1)ON=C2Br
InChI
InChI=1S/C6H8BrNO/c7-6-4-2-1-3-5(4)9-8-6/h4-5H,1-3H2/t4-,5+/m0/s1
InChIKey
KPSVYJYNGKFKQE-CRCLSJGQSA-N
Compound name
(3aS,6aR)-3-bromo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.97893 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.986206 136.0
[M+Na]+ 211.968148 148.3
[M-H]- 187.971654 142.6
[M+NH4]+ 207.012753 161.2
[M+K]+ 227.942088 140.2
[M+H-H2O]+ 171.976190 137.2
[M+HCOO]- 233.977131 155.8
[M+CH3COO]- 247.992781 152.1
[M+Na-2H]- 209.953596 142.6
[M]+ 188.97838142 153.7
[M]- 188.97947858 153.7
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

No patent data available for this compound.