CID 165652137

Methyl4-isothiocyanatothiophene-2-carboxylate

Structural Information

Molecular Formula
C7H5NO2S2
SMILES
COC(=O)C1=CC(=CS1)N=C=S
InChI
InChI=1S/C7H5NO2S2/c1-10-7(9)6-2-5(3-12-6)8-4-11/h2-3H,1H3
InChIKey
PDMWTKZSDIOVDL-UHFFFAOYSA-N
Compound name
methyl 4-isothiocyanatothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.97617 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.98345 140.4
[M+Na]+ 221.96539 150.0
[M-H]- 197.96889 145.9
[M+NH4]+ 217.00999 162.6
[M+K]+ 237.93933 146.7
[M+H-H2O]+ 181.97343 134.8
[M+HCOO]- 243.97437 157.4
[M+CH3COO]- 257.99002 183.5
[M+Na-2H]- 219.95084 140.6
[M]+ 198.97562 144.8
[M]- 198.97672 144.8
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.