CID 137949281

3-cyanooxetane-3-carboxylic acid

Structural Information

Molecular Formula
C5H5NO3
SMILES
C1C(CO1)(C#N)C(=O)O
InChI
InChI=1S/C5H5NO3/c6-1-5(4(7)8)2-9-3-5/h2-3H2,(H,7,8)
InChIKey
SZJXKKMZESNRJJ-UHFFFAOYSA-N
Compound name
3-cyanooxetane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

127.02694 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.034216 116.7
[M+Na]+ 150.016158 124.7
[M-H]- 126.019664 120.0
[M+NH4]+ 145.060763 130.6
[M+K]+ 165.990098 129.0
[M+H-H2O]+ 110.024200 102.2
[M+HCOO]- 172.025141 133.7
[M+CH3COO]- 186.040791 183.2
[M+Na-2H]- 148.001606 124.6
[M]+ 127.02639142 119.8
[M]- 127.02748858 119.8
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

patents stripe