CID 87302

17773-41-0

Structural Information

Molecular Formula
C5H9NOS
SMILES
CSCCC(C#N)O
InChI
InChI=1S/C5H9NOS/c1-8-3-2-5(7)4-6/h5,7H,2-3H2,1H3
InChIKey
VWWOJJANXYSACS-UHFFFAOYSA-N
Compound name
2-hydroxy-4-methylsulfanylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1258
Patents

131.04048 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04776 127.5
[M+Na]+ 154.02970 136.5
[M-H]- 130.03320 128.1
[M+NH4]+ 149.07430 147.6
[M+K]+ 170.00364 135.9
[M+H-H2O]+ 114.03774 116.8
[M+HCOO]- 176.03868 141.1
[M+CH3COO]- 190.05433 182.9
[M+Na-2H]- 152.01515 130.2
[M]+ 131.03993 124.6
[M]- 131.04103 124.6
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