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 153.9
[M+Na]+ 286.10497 158.5
[M-H]- 262.10847 157.2
[M+NH4]+ 281.14957 167.3
[M+K]+ 302.07891 161.8
[M+H-H2O]+ 246.11301 147.7
[M+HCOO]- 308.11395 169.0
[M+CH3COO]- 322.12960 195.7
[M+Na-2H]- 284.09042 157.4
[M]+ 263.11520 151.6
[M]- 263.11630 151.6
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.