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

2
Patents

127.02694 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.03422 116.7
[M+Na]+ 150.01616 124.7
[M-H]- 126.01966 120.0
[M+NH4]+ 145.06076 130.6
[M+K]+ 165.99010 129.0
[M+H-H2O]+ 110.02420 102.2
[M+HCOO]- 172.02514 133.7
[M+CH3COO]- 186.04079 183.2
[M+Na-2H]- 148.00161 124.6
[M]+ 127.02639 119.8
[M]- 127.02749 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