CID 55303683

2-(1-cyanocyclobutyl)acetic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
C1CC(C1)(CC(=O)O)C#N
InChI
InChI=1S/C7H9NO2/c8-5-7(2-1-3-7)4-6(9)10/h1-4H2,(H,9,10)
InChIKey
HVRMEQJUZJOBGM-UHFFFAOYSA-N
Compound name
2-(1-cyanocyclobutyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

139.06332 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 126.3
[M+Na]+ 162.05254 133.7
[M-H]- 138.05604 129.0
[M+NH4]+ 157.09714 141.0
[M+K]+ 178.02648 136.0
[M+H-H2O]+ 122.06058 111.9
[M+HCOO]- 184.06152 143.3
[M+CH3COO]- 198.07717 186.7
[M+Na-2H]- 160.03799 132.0
[M]+ 139.06277 128.2
[M]- 139.06387 128.2
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