CID 10942430

(2s)-2-hydroxy-2-methylhexanenitrile

Structural Information

Molecular Formula
C7H13NO
SMILES
CCCC[C@@](C)(C#N)O
InChI
InChI=1S/C7H13NO/c1-3-4-5-7(2,9)6-8/h9H,3-5H2,1-2H3/t7-/m0/s1
InChIKey
CTRMPDFUGMJXKE-ZETCQYMHSA-N
Compound name
(2S)-2-hydroxy-2-methylhexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

127.09972 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 128.7
[M+Na]+ 150.088938 137.3
[M-H]- 126.092444 128.6
[M+NH4]+ 145.133543 148.4
[M+K]+ 166.062878 136.7
[M+H-H2O]+ 110.096980 118.4
[M+HCOO]- 172.097921 146.3
[M+CH3COO]- 186.113571 184.4
[M+Na-2H]- 148.074386 135.1
[M]+ 127.09917142 124.5
[M]- 127.10026858 124.5
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