CID 165932813

2680537-55-5

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]+ 240.123026 157.9
[M+Na]+ 262.104968 163.7
[M-H]- 238.108474 159.1
[M+NH4]+ 257.149573 168.6
[M+K]+ 278.078908 166.1
[M+H-H2O]+ 222.113010 143.5
[M+HCOO]- 284.113951 170.2
[M+CH3COO]- 298.129601 200.8
[M+Na-2H]- 260.090416 159.3
[M]+ 239.11520142 160.6
[M]- 239.11629858 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.