CID 2724649

Rac-(1r,2s)-2-hydroxycyclohexane-1-carbonitrile

Structural Information

Molecular Formula
C7H11NO
SMILES
C1CC[C@H]([C@@H](C1)C#N)O
InChI
InChI=1S/C7H11NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-4H2/t6-,7+/m0/s1
InChIKey
MFPCXQNVYPKUSM-NKWVEPMBSA-N
Compound name
cis-(1S,2R)-2-hydroxycyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

125.08406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 124.7
[M+Na]+ 148.073278 132.9
[M-H]- 124.076784 126.8
[M+NH4]+ 143.117883 144.2
[M+K]+ 164.047218 130.5
[M+H-H2O]+ 108.081320 113.7
[M+HCOO]- 170.082261 141.4
[M+CH3COO]- 184.097911 181.7
[M+Na-2H]- 146.058726 130.0
[M]+ 125.08351142 115.3
[M]- 125.08460858 115.3
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