CID 135741261

2018300-50-8

Structural Information

Molecular Formula
C16H20BrNO5
SMILES
CC(C)(C)OC(=O)N1CCOC2=C(C1)C=C(C=C2C(=O)OC)Br
InChI
InChI=1S/C16H20BrNO5/c1-16(2,3)23-15(20)18-5-6-22-13-10(9-18)7-11(17)8-12(13)14(19)21-4/h7-8H,5-6,9H2,1-4H3
InChIKey
LBZYSDWKRGYYTK-UHFFFAOYSA-N
Compound name
4-O-tert-butyl 9-O-methyl 7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4,9-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.0525 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05978 173.2
[M+Na]+ 408.04172 181.2
[M-H]- 384.04522 180.3
[M+NH4]+ 403.08632 186.8
[M+K]+ 424.01566 177.9
[M+H-H2O]+ 368.04976 172.8
[M+HCOO]- 430.05070 185.9
[M+CH3COO]- 444.06635 213.3
[M+Na-2H]- 406.02717 177.6
[M]+ 385.05195 191.8
[M]- 385.05305 191.8
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.