CID 10080477

(s)-2-hydroxy-2-cyclohexylacetonitrile

Structural Information

Molecular Formula
C8H13NO
SMILES
C1CCC(CC1)[C@@H](C#N)O
InChI
InChI=1S/C8H13NO/c9-6-8(10)7-4-2-1-3-5-7/h7-8,10H,1-5H2/t8-/m1/s1
InChIKey
JLNKJTJSIQKWEU-MRVPVSSYSA-N
Compound name
(2S)-2-cyclohexyl-2-hydroxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

139.09972 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 130.5
[M+Na]+ 162.088938 137.3
[M-H]- 138.092444 132.0
[M+NH4]+ 157.133543 149.1
[M+K]+ 178.062878 134.8
[M+H-H2O]+ 122.096980 119.1
[M+HCOO]- 184.097921 145.9
[M+CH3COO]- 198.113571 184.2
[M+Na-2H]- 160.074386 134.6
[M]+ 139.09917142 120.4
[M]- 139.10026858 120.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe