CID 115864

Brn 2725257

Structural Information

Molecular Formula
C13H21NO2
SMILES
C1CCC(CC1)(C#N)OC2(CCCCC2)O
InChI
InChI=1S/C13H21NO2/c14-11-12(7-3-1-4-8-12)16-13(15)9-5-2-6-10-13/h15H,1-10H2
InChIKey
GDJRVSBCGACHTI-UHFFFAOYSA-N
Compound name
1-(1-hydroxycyclohexyl)oxycyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.15723 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.164506 153.4
[M+Na]+ 246.146448 159.8
[M-H]- 222.149954 157.1
[M+NH4]+ 241.191053 172.2
[M+K]+ 262.120388 154.1
[M+H-H2O]+ 206.154490 141.7
[M+HCOO]- 268.155431 166.0
[M+CH3COO]- 282.171081 195.2
[M+Na-2H]- 244.131896 157.7
[M]+ 223.15668142 141.5
[M]- 223.15777858 141.5
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

No patent data available for this compound.