CID 68578112

1055880-94-8

Structural Information

Molecular Formula
C15H19NO5
SMILES
CC(C)(C)OC(=O)N1CCOC2=C(C1)C=CC=C2C(=O)O
InChI
InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-7-8-20-12-10(9-16)5-4-6-11(12)13(17)18/h4-6H,7-9H2,1-3H3,(H,17,18)
InChIKey
LSIKYZAIXJTXIB-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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 160.3
[M+Na]+ 316.11552 164.9
[M-H]- 292.11902 163.9
[M+NH4]+ 311.16012 172.8
[M+K]+ 332.08946 169.5
[M+H-H2O]+ 276.12356 154.6
[M+HCOO]- 338.12450 174.0
[M+CH3COO]- 352.14015 199.7
[M+Na-2H]- 314.10097 164.6
[M]+ 293.12575 159.2
[M]- 293.12685 159.2
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