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]+ 189.98621 136.0
[M+Na]+ 211.96815 148.3
[M-H]- 187.97165 142.6
[M+NH4]+ 207.01275 161.2
[M+K]+ 227.94209 140.2
[M+H-H2O]+ 171.97619 137.2
[M+HCOO]- 233.97713 155.8
[M+CH3COO]- 247.99278 152.1
[M+Na-2H]- 209.95360 142.6
[M]+ 188.97838 153.7
[M]- 188.97948 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.