CID 62972837

2230799-78-5

Structural Information

Molecular Formula
C12H21NO3
SMILES
C1CCC(C1)(CN2CCCOCC2)C(=O)O
InChI
InChI=1S/C12H21NO3/c14-11(15)12(4-1-2-5-12)10-13-6-3-8-16-9-7-13/h1-10H2,(H,14,15)
InChIKey
WLGAEOIQFKAWPK-UHFFFAOYSA-N
Compound name
1-(1,4-oxazepan-4-ylmethyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.15215 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.15943 150.3
[M+Na]+ 250.14137 151.3
[M-H]- 226.14487 154.3
[M+NH4]+ 245.18597 166.3
[M+K]+ 266.11531 153.7
[M+H-H2O]+ 210.14941 143.2
[M+HCOO]- 272.15035 164.3
[M+CH3COO]- 286.16600 185.2
[M+Na-2H]- 248.12682 151.9
[M]+ 227.15160 141.7
[M]- 227.15270 141.7
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.