CID 395496

Nsc700138

Structural Information

Molecular Formula
C12H11NO3S
SMILES
CN(C)C(=S)OC1=CC2=C(C=C1)C=CC(=O)O2
InChI
InChI=1S/C12H11NO3S/c1-13(2)12(17)15-9-5-3-8-4-6-11(14)16-10(8)7-9/h3-7H,1-2H3
InChIKey
HKHBSEXPMPKERZ-UHFFFAOYSA-N
Compound name
O-(2-oxochromen-7-yl) N,N-dimethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.04596 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05324 151.3
[M+Na]+ 272.03518 160.4
[M-H]- 248.03868 158.6
[M+NH4]+ 267.07978 169.5
[M+K]+ 288.00912 159.3
[M+H-H2O]+ 232.04322 144.7
[M+HCOO]- 294.04416 170.2
[M+CH3COO]- 308.05981 196.3
[M+Na-2H]- 270.02063 156.5
[M]+ 249.04541 157.3
[M]- 249.04651 157.3
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.