CID 169407

Refchem:1059578

Structural Information

Molecular Formula
C5H7NOS
SMILES
C1[C@H](S1)[C@@H](CC#N)O
InChI
InChI=1S/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2/t4-,5+/m1/s1
InChIKey
YHHMEZJFUCZIOV-UHNVWZDZSA-N
Compound name
(3R)-3-hydroxy-3-[(2R)-thiiran-2-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

129.02484 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.032116 120.6
[M+Na]+ 152.014058 135.4
[M-H]- 128.017564 126.6
[M+NH4]+ 147.058663 138.0
[M+K]+ 167.987998 130.9
[M+H-H2O]+ 112.022100 111.8
[M+HCOO]- 174.023041 136.7
[M+CH3COO]- 188.038691 184.7
[M+Na-2H]- 149.999506 126.0
[M]+ 129.02429142 120.7
[M]- 129.02538858 120.7
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

No patent data available for this compound.