CID 53699422

1252867-16-5

Structural Information

Molecular Formula
C12H21NO4
SMILES
CC(C)(C)OC(=O)N1CCCCC(C1)C(=O)O
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(8-13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey
BSWHWMPKCSLEMJ-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

243.14706 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.15434 149.1
[M+Na]+ 266.13628 151.5
[M-H]- 242.13978 150.5
[M+NH4]+ 261.18088 163.4
[M+K]+ 282.11022 156.0
[M+H-H2O]+ 226.14432 143.4
[M+HCOO]- 288.14526 163.1
[M+CH3COO]- 302.16091 190.5
[M+Na-2H]- 264.12173 150.6
[M]+ 243.14651 144.3
[M]- 243.14761 144.3
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