CID 21886681

1-isocyanato-2-methanesulfonylethane

Structural Information

Molecular Formula
C4H7NO3S
SMILES
CS(=O)(=O)CCN=C=O
InChI
InChI=1S/C4H7NO3S/c1-9(7,8)3-2-5-4-6/h2-3H2,1H3
InChIKey
TTXHBBHPCQATEU-UHFFFAOYSA-N
Compound name
1-isocyanato-2-methylsulfonylethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

149.01466 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.02194 130.7
[M+Na]+ 172.00388 139.6
[M+NH4]+ 167.04848 137.5
[M+K]+ 187.97782 133.5
[M-H]- 148.00738 129.1
[M+Na-2H]- 169.98933 133.4
[M]+ 149.01411 131.6
[M]- 149.01521 131.6
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

patents stripe