CID 169277638

Schembl26079201

Structural Information

Molecular Formula
C11H18BrNO3
SMILES
CC(C)(C)OC(=O)N1CCOCC(=CBr)C1
InChI
InChI=1S/C11H18BrNO3/c1-11(2,3)16-10(14)13-4-5-15-8-9(6-12)7-13/h6H,4-5,7-8H2,1-3H3
InChIKey
HNABTDCRNYPHCM-UHFFFAOYSA-N
Compound name
tert-butyl 6-(bromomethylidene)-1,4-oxazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

291.047 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05428 152.1
[M+Na]+ 314.03622 158.8
[M-H]- 290.03972 157.7
[M+NH4]+ 309.08082 167.8
[M+K]+ 330.01016 154.6
[M+H-H2O]+ 274.04426 151.6
[M+HCOO]- 336.04520 165.6
[M+CH3COO]- 350.06085 196.0
[M+Na-2H]- 312.02167 157.2
[M]+ 291.04645 166.0
[M]- 291.04755 166.0
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