CID 25220749

1142210-79-4

Structural Information

Molecular Formula
C15H19NO5
SMILES
CC(C)(C)OC(=O)N1CCOC2=C(C1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-6-7-20-12-5-4-10(13(17)18)8-11(12)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKey
DSHOQJKFXSQKPD-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

293.1263 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13358 165.4
[M+Na]+ 316.11552 173.3
[M+NH4]+ 311.16012 170.0
[M+K]+ 332.08946 172.0
[M-H]- 292.11902 165.1
[M+Na-2H]- 314.10097 167.1
[M]+ 293.12575 166.2
[M]- 293.12685 166.2
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