CID 2772229

3-(isocyanatomethyl)-1lambda6-thiolane-1,1-dione

Structural Information

Molecular Formula
C6H9NO3S
SMILES
C1CS(=O)(=O)CC1CN=C=O
InChI
InChI=1S/C6H9NO3S/c8-5-7-3-6-1-2-11(9,10)4-6/h6H,1-4H2
InChIKey
RHXKIRSUOWZZNS-UHFFFAOYSA-N
Compound name
3-(isocyanatomethyl)thiolane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

175.03032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.037596 131.8
[M+Na]+ 198.019538 140.8
[M-H]- 174.023044 137.2
[M+NH4]+ 193.064143 156.6
[M+K]+ 213.993478 139.4
[M+H-H2O]+ 158.027580 127.5
[M+HCOO]- 220.028521 153.7
[M+CH3COO]- 234.044171 177.1
[M+Na-2H]- 196.004986 135.9
[M]+ 175.02977142 134.1
[M]- 175.03086858 134.1
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