CID 56972835

1141669-61-5

Structural Information

Molecular Formula
C11H19NO5
SMILES
CC(C)(C)OC(=O)N1CCCOC(C1)C(=O)O
InChI
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKey
YGITYLFOIAYYJU-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

245.12633 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.13361 147.0
[M+Na]+ 268.11555 149.7
[M-H]- 244.11905 149.1
[M+NH4]+ 263.16015 160.0
[M+K]+ 284.08949 155.8
[M+H-H2O]+ 228.12359 141.0
[M+HCOO]- 290.12453 160.6
[M+CH3COO]- 304.14018 189.8
[M+Na-2H]- 266.10100 150.0
[M]+ 245.12578 143.8
[M]- 245.12688 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