CID 10997045

(s)-2-hydroxy-2,4-dimethyl-pentanenitrile

Structural Information

Molecular Formula
C7H13NO
SMILES
CC(C)C[C@@](C)(C#N)O
InChI
InChI=1S/C7H13NO/c1-6(2)4-7(3,9)5-8/h6,9H,4H2,1-3H3/t7-/m0/s1
InChIKey
DWZKXPAWEWMLEJ-ZETCQYMHSA-N
Compound name
(2S)-2-hydroxy-2,4-dimethylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

127.09972 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 129.6
[M+Na]+ 150.08894 138.0
[M-H]- 126.09244 129.6
[M+NH4]+ 145.13354 149.3
[M+K]+ 166.06288 137.8
[M+H-H2O]+ 110.09698 119.4
[M+HCOO]- 172.09792 146.4
[M+CH3COO]- 186.11357 185.1
[M+Na-2H]- 148.07439 134.9
[M]+ 127.09917 124.8
[M]- 127.10027 124.8
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