CID 154577500

2418669-31-3

Structural Information

Molecular Formula
C12H21NO5
SMILES
CC(C)(C)OC(=O)N1CCOCC(C1)CC(=O)O
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-4-5-17-8-9(7-13)6-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey
WOSQXVZNDMDUOY-UHFFFAOYSA-N
Compound name
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.14197 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.14925 151.5
[M+Na]+ 282.13119 153.8
[M-H]- 258.13469 153.4
[M+NH4]+ 277.17579 163.9
[M+K]+ 298.10513 159.7
[M+H-H2O]+ 242.13923 145.3
[M+HCOO]- 304.14017 164.8
[M+CH3COO]- 318.15582 192.7
[M+Na-2H]- 280.11664 154.0
[M]+ 259.14142 148.6
[M]- 259.14252 148.6
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

No patent data available for this compound.