CID 22487768

2-{1-[(tert-butoxy)carbonyl]azepan-2-yl}acetic acid

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC(C)(C)OC(=O)N1CCCCCC1CC(=O)O
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-6-4-5-7-10(14)9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKey
DFZJYMHRRVSHQA-UHFFFAOYSA-N
Compound name
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

257.16272 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.169996 153.5
[M+Na]+ 280.151938 155.5
[M-H]- 256.155444 154.7
[M+NH4]+ 275.196543 167.3
[M+K]+ 296.125878 159.8
[M+H-H2O]+ 240.159980 147.6
[M+HCOO]- 302.160921 167.2
[M+CH3COO]- 316.176571 193.3
[M+Na-2H]- 278.137386 154.5
[M]+ 257.16217142 149.1
[M]- 257.16326858 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