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

24
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 125.9
[M+Na]+ 172.00388 134.9
[M-H]- 148.00738 128.3
[M+NH4]+ 167.04848 148.1
[M+K]+ 187.97782 134.0
[M+H-H2O]+ 132.01192 121.1
[M+HCOO]- 194.01286 147.2
[M+CH3COO]- 208.02851 174.4
[M+Na-2H]- 169.98933 131.9
[M]+ 149.01411 130.5
[M]- 149.01521 130.5
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

patents stripe