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

58
Patents

137.04768 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 141.4
[M+Na]+ 160.03690 146.8
[M-H]- 136.04040 144.5
[M+NH4]+ 155.08150 147.8
[M+K]+ 176.01084 152.9
[M+H-H2O]+ 120.04494 125.7
[M+HCOO]- 182.04588 151.8
[M+CH3COO]- 196.06153 210.3
[M+Na-2H]- 158.02235 147.9
[M]+ 137.04713 159.7
[M]- 137.04823 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