CID 3559319

2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetic acid

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC(C)(C)OC(=O)NC(C1CCCCC1)C(=O)O
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
QSUXZIPXYDQFCX-UHFFFAOYSA-N
Compound name
2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

736
Patents

257.16272 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.17000 161.0
[M+Na]+ 280.15194 162.6
[M-H]- 256.15544 161.7
[M+NH4]+ 275.19654 176.4
[M+K]+ 296.12588 162.5
[M+H-H2O]+ 240.15998 155.2
[M+HCOO]- 302.16092 176.2
[M+CH3COO]- 316.17657 194.4
[M+Na-2H]- 278.13739 161.4
[M]+ 257.16217 157.2
[M]- 257.16327 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe