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

114
Patents

123.06841 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 135.1
[M+Na]+ 146.057628 141.2
[M-H]- 122.061134 138.5
[M+NH4]+ 141.102233 142.4
[M+K]+ 162.031568 146.8
[M+H-H2O]+ 106.065670 119.9
[M+HCOO]- 168.066611 146.3
[M+CH3COO]- 182.082261 209.0
[M+Na-2H]- 144.043076 143.1
[M]+ 123.06786142 153.6
[M]- 123.06895858 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