CID 169407

Thiiranepropanenitrile, beta-hydroxy-, (r*,r*)-

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]+ 130.03212 120.6
[M+Na]+ 152.01406 135.4
[M-H]- 128.01756 126.6
[M+NH4]+ 147.05866 138.0
[M+K]+ 167.98800 130.9
[M+H-H2O]+ 112.02210 111.8
[M+HCOO]- 174.02304 136.7
[M+CH3COO]- 188.03869 184.7
[M+Na-2H]- 149.99951 126.0
[M]+ 129.02429 120.7
[M]- 129.02539 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.