CID 165932813

1-{[(tert-butoxy)carbonyl]amino}-3-ethynylcyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C12H17NO4
SMILES
CC(C)(C)OC(=O)NC1(CC(C1)C#C)C(=O)O
InChI
InChI=1S/C12H17NO4/c1-5-8-6-12(7-8,9(14)15)13-10(16)17-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,13,16)(H,14,15)
InChIKey
CYYJBCRHVLONGE-UHFFFAOYSA-N
Compound name
3-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.11575 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12303 157.9
[M+Na]+ 262.10497 163.7
[M-H]- 238.10847 159.1
[M+NH4]+ 257.14957 168.6
[M+K]+ 278.07891 166.1
[M+H-H2O]+ 222.11301 143.5
[M+HCOO]- 284.11395 170.2
[M+CH3COO]- 298.12960 200.8
[M+Na-2H]- 260.09042 159.3
[M]+ 239.11520 160.6
[M]- 239.11630 160.6
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

No patent data available for this compound.