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

48
Patents

189.04596 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.053236 140.0
[M+Na]+ 212.035178 146.6
[M-H]- 188.038684 141.7
[M+NH4]+ 207.079783 160.4
[M+K]+ 228.009118 146.2
[M+H-H2O]+ 172.043220 134.1
[M+HCOO]- 234.044161 159.6
[M+CH3COO]- 248.059811 185.0
[M+Na-2H]- 210.020626 141.6
[M]+ 189.04541142 145.5
[M]- 189.04650858 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.