CID 7016236

Methyl (2r)-2-isocyanato-4-(methylsulfanyl)butanoate

Structural Information

Molecular Formula
C7H11NO3S
SMILES
COC(=O)[C@@H](CCSC)N=C=O
InChI
InChI=1S/C7H11NO3S/c1-11-7(10)6(8-5-9)3-4-12-2/h6H,3-4H2,1-2H3/t6-/m1/s1
InChIKey
LTRPJRSRZAQDQI-ZCFIWIBFSA-N
Compound name
methyl (2R)-2-isocyanato-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

189.04596 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.05324 142.4
[M+Na]+ 212.03518 150.3
[M+NH4]+ 207.07978 148.9
[M+K]+ 228.00912 144.1
[M-H]- 188.03868 141.1
[M+Na-2H]- 210.02063 144.1
[M]+ 189.04541 143.2
[M]- 189.04651 143.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.