CID 170913863

Tert-butyl 2-(1-cyano-2-oxocyclopentyl)acetate

Structural Information

Molecular Formula
C12H17NO3
SMILES
CC(C)(C)OC(=O)CC1(CCCC1=O)C#N
InChI
InChI=1S/C12H17NO3/c1-11(2,3)16-10(15)7-12(8-13)6-4-5-9(12)14/h4-7H2,1-3H3
InChIKey
JTOCCZFMYUEQLD-UHFFFAOYSA-N
Compound name
tert-butyl 2-(1-cyano-2-oxocyclopentyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.12085 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 152.7
[M+Na]+ 246.11007 161.9
[M-H]- 222.11357 156.2
[M+NH4]+ 241.15467 172.8
[M+K]+ 262.08401 159.3
[M+H-H2O]+ 206.11811 142.2
[M+HCOO]- 268.11905 169.6
[M+CH3COO]- 282.13470 198.8
[M+Na-2H]- 244.09552 155.6
[M]+ 223.12030 148.9
[M]- 223.12140 148.9
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.