CID 58284533

4-[(tert-butoxy)carbonyl]-1,4-oxazepane-6-carboxylic acid

Structural Information

Molecular Formula
C11H19NO5
SMILES
CC(C)(C)OC(=O)N1CCOCC(C1)C(=O)O
InChI
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-4-5-16-7-8(6-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKey
AGHHOHWABGIJAB-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

245.12633 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.133606 147.0
[M+Na]+ 268.115548 149.7
[M-H]- 244.119054 149.1
[M+NH4]+ 263.160153 160.0
[M+K]+ 284.089488 155.8
[M+H-H2O]+ 228.123590 141.0
[M+HCOO]- 290.124531 160.6
[M+CH3COO]- 304.140181 189.8
[M+Na-2H]- 266.100996 150.0
[M]+ 245.12578142 143.8
[M]- 245.12687858 143.8
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