CID 3055706

72766-05-3

Structural Information

Molecular Formula
C14H17NO4
SMILES
CCC(C1=CC2=C(C=C1)OCCNC2=O)C(=O)OC
InChI
InChI=1S/C14H17NO4/c1-3-10(14(17)18-2)9-4-5-12-11(8-9)13(16)15-6-7-19-12/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,16)
InChIKey
LJEMVHZWOBIZSD-UHFFFAOYSA-N
Compound name
methyl 2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.11575 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12303 157.7
[M+Na]+ 286.10497 166.5
[M+NH4]+ 281.14957 163.1
[M+K]+ 302.07891 163.8
[M-H]- 262.10847 158.5
[M+Na-2H]- 284.09042 160.1
[M]+ 263.11520 158.9
[M]- 263.11630 158.9
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.