CID 22309198

2-{[(tert-butoxy)carbonyl]amino}-2-(oxan-4-yl)acetic acid

Structural Information

Molecular Formula
C12H21NO5
SMILES
CC(C)(C)OC(=O)NC(C1CCOCC1)C(=O)O
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-9(10(14)15)8-4-6-17-7-5-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
MAJWUTNRLZHCBX-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

92
Patents

259.14197 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.14925 159.6
[M+Na]+ 282.13119 161.6
[M-H]- 258.13469 161.2
[M+NH4]+ 277.17579 173.6
[M+K]+ 298.10513 163.1
[M+H-H2O]+ 242.13923 153.7
[M+HCOO]- 304.14017 174.5
[M+CH3COO]- 318.15582 193.7
[M+Na-2H]- 280.11664 161.7
[M]+ 259.14142 157.6
[M]- 259.14252 157.6
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