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

25
Patents

175.03032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.03760 131.8
[M+Na]+ 198.01954 140.8
[M-H]- 174.02304 137.2
[M+NH4]+ 193.06414 156.6
[M+K]+ 213.99348 139.4
[M+H-H2O]+ 158.02758 127.5
[M+HCOO]- 220.02852 153.7
[M+CH3COO]- 234.04417 177.1
[M+Na-2H]- 196.00499 135.9
[M]+ 175.02977 134.1
[M]- 175.03087 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