CID 155819871

5-isocyanato-6-methyl-2,3-dihydro-1,4lambda6-oxathiine-4,4-dione

Structural Information

Molecular Formula
C6H7NO4S
SMILES
CC1=C(S(=O)(=O)CCO1)N=C=O
InChI
InChI=1S/C6H7NO4S/c1-5-6(7-4-8)12(9,10)3-2-11-5/h2-3H2,1H3
InChIKey
POXCXXJTGKMUPD-UHFFFAOYSA-N
Compound name
5-isocyanato-6-methyl-2,3-dihydro-1,4-oxathiine 4,4-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.00958 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.01686 130.7
[M+Na]+ 211.99880 140.4
[M-H]- 188.00230 137.1
[M+NH4]+ 207.04340 152.1
[M+K]+ 227.97274 140.3
[M+H-H2O]+ 172.00684 125.9
[M+HCOO]- 234.00778 151.3
[M+CH3COO]- 248.02343 180.4
[M+Na-2H]- 209.98425 137.5
[M]+ 189.00903 134.5
[M]- 189.01013 134.5
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.