CID 3292084

1-[(tert-butoxy)carbonyl]azepane-2-carboxylic acid

Structural Information

Molecular Formula
C12H21NO4
SMILES
CC(C)(C)OC(=O)N1CCCCCC1C(=O)O
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-6-4-5-7-9(13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey
BKMVFOKQLCHCPK-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

243.14706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.154336 149.1
[M+Na]+ 266.136278 151.5
[M-H]- 242.139784 150.5
[M+NH4]+ 261.180883 163.4
[M+K]+ 282.110218 156.0
[M+H-H2O]+ 226.144320 143.4
[M+HCOO]- 288.145261 163.1
[M+CH3COO]- 302.160911 190.5
[M+Na-2H]- 264.121726 150.6
[M]+ 243.14651142 144.3
[M]- 243.14760858 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