CID 2772220

3-isocyanato-2,3-dihydro-1lambda6-thiophene-1,1-dione

Structural Information

Molecular Formula
C5H5NO3S
SMILES
C1C(C=CS1(=O)=O)N=C=O
InChI
InChI=1S/C5H5NO3S/c7-4-6-5-1-2-10(8,9)3-5/h1-2,5H,3H2
InChIKey
VKJXCKZNXWROIV-UHFFFAOYSA-N
Compound name
3-isocyanato-2,3-dihydrothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

158.99901 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.00629 125.8
[M+Na]+ 181.98823 136.3
[M-H]- 157.99173 131.7
[M+NH4]+ 177.03283 151.3
[M+K]+ 197.96217 134.9
[M+H-H2O]+ 141.99627 121.6
[M+HCOO]- 203.99721 149.4
[M+CH3COO]- 218.01286 173.6
[M+Na-2H]- 179.97368 131.2
[M]+ 158.99846 129.1
[M]- 158.99956 129.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe