CID 53302291

1268521-78-3

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)CC(=O)O
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-4-5-10(6-8-14)9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKey
SEUSWUSUWUZJLG-UHFFFAOYSA-N
Compound name
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

257.16272 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.17000 153.5
[M+Na]+ 280.15194 155.5
[M-H]- 256.15544 154.7
[M+NH4]+ 275.19654 167.3
[M+K]+ 296.12588 159.8
[M+H-H2O]+ 240.15998 147.6
[M+HCOO]- 302.16092 167.2
[M+CH3COO]- 316.17657 193.3
[M+Na-2H]- 278.13739 154.5
[M]+ 257.16217 149.1
[M]- 257.16327 149.1
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