CID 54189769

Schembl7697557

Structural Information

Molecular Formula
C7H13NO
SMILES
C[C@@](C#N)(C(C)(C)C)O
InChI
InChI=1S/C7H13NO/c1-6(2,3)7(4,9)5-8/h9H,1-4H3/t7-/m1/s1
InChIKey
PHRSLUPJKDVWPF-SSDOTTSWSA-N
Compound name
(2S)-2-hydroxy-2,3,3-trimethylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

127.09972 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 131.7
[M+Na]+ 150.08894 140.7
[M-H]- 126.09244 132.0
[M+NH4]+ 145.13354 151.6
[M+K]+ 166.06288 140.7
[M+H-H2O]+ 110.09698 122.1
[M+HCOO]- 172.09792 147.9
[M+CH3COO]- 186.11357 184.2
[M+Na-2H]- 148.07439 138.5
[M]+ 127.09917 126.9
[M]- 127.10027 126.9
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