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

34
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 140.0
[M+Na]+ 212.03518 146.6
[M-H]- 188.03868 141.7
[M+NH4]+ 207.07978 160.4
[M+K]+ 228.00912 146.2
[M+H-H2O]+ 172.04322 134.1
[M+HCOO]- 234.04416 159.6
[M+CH3COO]- 248.05981 185.0
[M+Na-2H]- 210.02063 141.6
[M]+ 189.04541 145.5
[M]- 189.04651 145.5
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.