CID 57384526

3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carbonitrile

Structural Information

Molecular Formula
C7H9NO
SMILES
C1C2(CC1(C2)C#N)CO
InChI
InChI=1S/C7H9NO/c8-4-6-1-7(2-6,3-6)5-9/h9H,1-3,5H2
InChIKey
ICMZHMYZIPFSKI-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

123.06841 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 135.1
[M+Na]+ 146.05763 141.2
[M-H]- 122.06113 138.5
[M+NH4]+ 141.10223 142.4
[M+K]+ 162.03157 146.8
[M+H-H2O]+ 106.06567 119.9
[M+HCOO]- 168.06661 146.3
[M+CH3COO]- 182.08226 209.0
[M+Na-2H]- 144.04308 143.1
[M]+ 123.06786 153.6
[M]- 123.06896 153.6
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