CID 177798619

Tert-butyl 6-(bromomethylidene)-1,4-oxazepane-4-carboxylate

Structural Information

Molecular Formula
C11H18BrNO3
SMILES
CC(C)(C)OC(=O)N1CCOC/C(=C\Br)/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/b9-6-
InChIKey
HNABTDCRNYPHCM-TWGQIWQCSA-N
Compound name
tert-butyl (6Z)-6-(bromomethylidene)-1,4-oxazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.047 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.054276 152.1
[M+Na]+ 314.036218 158.8
[M-H]- 290.039724 157.7
[M+NH4]+ 309.080823 167.8
[M+K]+ 330.010158 154.6
[M+H-H2O]+ 274.044260 151.6
[M+HCOO]- 336.045201 165.6
[M+CH3COO]- 350.060851 196.0
[M+Na-2H]- 312.021666 157.2
[M]+ 291.04645142 166.0
[M]- 291.04754858 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

No patent data available for this compound.