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

5
Patents

139.06332 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 126.3
[M+Na]+ 162.052538 133.7
[M-H]- 138.056044 129.0
[M+NH4]+ 157.097143 141.0
[M+K]+ 178.026478 136.0
[M+H-H2O]+ 122.060580 111.9
[M+HCOO]- 184.061521 143.3
[M+CH3COO]- 198.077171 186.7
[M+Na-2H]- 160.037986 132.0
[M]+ 139.06277142 128.2
[M]- 139.06386858 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