CID 15579843

3-cyanobicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C7H7NO2
SMILES
C1C2(CC1(C2)C(=O)O)C#N
InChI
InChI=1S/C7H7NO2/c8-4-6-1-7(2-6,3-6)5(9)10/h1-3H2,(H,9,10)
InChIKey
MFBJJYLOKZSNPI-UHFFFAOYSA-N
Compound name
3-cyanobicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

137.04768 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.054956 141.4
[M+Na]+ 160.036898 146.8
[M-H]- 136.040404 144.5
[M+NH4]+ 155.081503 147.8
[M+K]+ 176.010838 152.9
[M+H-H2O]+ 120.044940 125.7
[M+HCOO]- 182.045881 151.8
[M+CH3COO]- 196.061531 210.3
[M+Na-2H]- 158.022346 147.9
[M]+ 137.04713142 159.7
[M]- 137.04822858 159.7
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