CID 24729768

1-{[(tert-butoxy)carbonyl]amino}-4-oxocyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C12H19NO5
SMILES
CC(C)(C)OC(=O)NC1(CCC(=O)CC1)C(=O)O
InChI
InChI=1S/C12H19NO5/c1-11(2,3)18-10(17)13-12(9(15)16)6-4-8(14)5-7-12/h4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKey
LFRYGIDGYXKHNS-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

257.1263 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.13358 156.3
[M+Na]+ 280.11552 160.6
[M-H]- 256.11902 157.8
[M+NH4]+ 275.16012 174.0
[M+K]+ 296.08946 160.6
[M+H-H2O]+ 240.12356 152.0
[M+HCOO]- 302.12450 173.2
[M+CH3COO]- 316.14015 192.6
[M+Na-2H]- 278.10097 159.5
[M]+ 257.12575 154.4
[M]- 257.12685 154.4
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