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]+ 294.133576 160.3
[M+Na]+ 316.115518 164.9
[M-H]- 292.119024 163.9
[M+NH4]+ 311.160123 172.8
[M+K]+ 332.089458 169.5
[M+H-H2O]+ 276.123560 154.6
[M+HCOO]- 338.124501 174.0
[M+CH3COO]- 352.140151 199.7
[M+Na-2H]- 314.100966 164.6
[M]+ 293.12575142 159.2
[M]- 293.12684858 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